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By using the multireference configuration interaction method followed by Davidson correction, the electronic structure of the molecule CaI has been investigated. The potential energy curves, the permanent and transition dipole moment curves, and the spectroscopic parameters of 18 electronic states are investigated for these states, along with 111 vibrational levels of the four lowest electronic states. The Franck–Condon factors and the radiative lifetime are calculated for the X2Σ+–(1)2Π transition. For this transition, the vibrational branching ratio, the slowing distance L, and the number of cycles ( N) for photon absorption/emission are calculated along with the Doppler and the recoil temperatures. A pre-cooling temperature in a helium buffer gas is studied and a laser cooling scheme is presented. The calculation of these different experimental parameters is crucial to exploring the optimal conditions under which the laser cooling experiment of CaI molecule will be performed.

For the transition metal lithides ScLi and ScLi±, the adiabatic potential energy and the static and transition dipole moment curves of the low-lying electronic states in the representation 2 s+1Λ(+/−) have been investigated. The spectroscopic constants, the electronic transition energy with respect to the ground state Te, the internuclear distance Re, the harmonic frequency ωe, the rotational constant Be, the permanent dipole moment µe, and the dissociation energies De have been computed for the bound and excited states. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, and Dv and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated. A feasibility study of laser cooling of ScLi and its ions ScLi± has been done. New 62 electronic states have been investigated in the present work for the first time. No useful cooling scheme was found for those molecules.

The adiabatic potential energy curves of the low lying electronic states of the Be halide anions BeX

While radiation therapy has been shown to increase local control and overall survival for breast cancer, cardiac toxicity remains a concern. Morbidity and mortality have been shown to increase proportionally to the mean heart dose. Deep inspiration breath hold (DIBH) can reduce heart dose compared to free-breathing (FB) delivery by increasing the distance from the heart to the chest wall, especially in left sided breast cancer. DIBH requires monitoring of patients’ respiratory motion. The purpose of this dosimetric study was to verify that DIBH planning technique can serve as an optimized technique concerning PTV coverage and better sparing of concerned OAR's. Retrospective analysis of 103 left-sided breast cancer patients who was treated using FB and DIBH with body surface tracking system. All of them were immobilized in the supine position. Treatment plans were created on FB and DIBH images to compare doses to the heart. Paired T-test was used to compare means and mean differences in heart. A comparison of DIBH and FB plans showed a decrease in mean and heart doses in all patients. Individual patients’ mean heart doses decreased by an average of 0.97 Gy, and the average mean heart dose for DIBH plans was significantly lower than for FB plans (0.74 vs 1.71 Gy; P

Breast cancer patients undergoing radiation therapy can be treated using the 3D conformal or VMAT techniques. For both plans, the doses received by the target and the organs at risk are determined and compared with protocols recommended for the safety of the patients. CT simulations of 10 women with left breast cancer were used for a 3D conformal and VMAT treatment plans in the radiotherapy department of Ain Wazein Medical Village Hospital (AWMV) utilizing Monaco Treatment Planning system using Collapsed-cone and Monte Carlo algorithms respectively. The total prescribed dose to the PTV was 50 Gy in 25 fractions each 2 Gy. The dosimetric parameters obtained were mean, D95%, and homogeneity index for PTV; mean dose and max doses for the heart; the V20% for the left and the right lungs. All values of this retrospective study were analysed and compared to the normal tissue maximum dose tolerance. VMAT plans resulted in significantly better coverage for the target volume concepts as compared with 3D-CRT (D95: 97% vs. 82%, p-value = 0.002; Dmean 4953 cGy in 3D-CRT vs. 5093 cGy in VMAT, p-value = 0.01). The left lung (V20:28.44% with 3D-CRT vs. 21.93 with VMAT, p-value = 0.02). For the heart (Dmax = 4919 cGy in 3D-CRT vs. 4617 cGy in VMAT, p-value = 0.07). For the right lung (V20 was 0.12% in 3D-CRT vs. 0.52% in VMAT with p-value = 0.008). Even though the p-value was significant for the 3D conformal technique, the dose for both techniques was very low and non-significant to have a risk in the organ. The VMAT technique with correct target volume delineation allowed a significant dose escalation and an increase in Tumor Control Probability (TCP). VMAT resulted in an improved sparing of OARs as compared with 3D-CRT at equivalent dose levels.

We investigate the electronic structure of the molecule LaNa in Λ and Ω representations. The transition (1)0+–(2)0+ seem suitable for the laser cooling of this molecule. Two lasers are sufficient; however additional pumping lasers can be used, if needed.

The ground and excited electronic states of the diatomic molecules CaCs and CaNa have been investigated by implementing the ab initio CASSCF/(MRCI + Q) calculation. The potential energy curves of the doublet and quartet electronic low energy states in the representation

For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.

Alkaline-earth monohalides are popular compounds that are used in various applications. Little is known, however, in terms of electronic structure, about their cations and their low-lying electronic states. We present in this work electronic structure ab-initio calculations based on multireference configuration interaction plus Davidson correction of three magnesium monohalides and their cations (MgCl, MgBr, MgI, MgCl+, MgBr+, and MgI+). We determine the spectroscopic constants Te, Re, ωe, Be, and αe and the dissociation energies De for their bound states. Additionally, we investigate their vibrational properties by calculating the vibrational eigenvalue Ev, the rotational constant Bv, and the centrifugal distortion constant Dv. We additionally study the electric charge distribution of several states by determining their permanent dipole moment and transition dipole moment curves. Finally, we calculate the Franck–Condon factors and the radiative lifetimes as precursors for laser cooling experiments.

The electronic structure of BeSe and BeTe molecules has been investigated using the ab initio CASSCF/(MRCI + Q) method at the spin-free and spin-orbit level. The potential energy curves, the permanent dipole moment, the spectroscopic constants Te, Re, ωe, and Be, and the dissociation energy De are determined in addition to the vertical transition energy Tv. The molecules' percentages of ionic character are deduced, and the trends of the spectroscopic constants of the two molecules are compared and justified. A ro-vibrational study is performed using the canonical function approach to calculate the constants Ev, Bv, and Dv and the turning points Rmin and Rmax. All the ground-state vibrational levels have also been investigated. The radiative lifetimes of vibrational transitions among the electronic ground states are also discussed. The results for BeSe have been compared with the previously published data while those for BeTe molecules are presented here for the first time.

This work presents an electronic structure study employing multireference configuration interaction MRCI calculations with Davidson correction (+Q) of the ytterbium monobromide YbBr molecule. Adiabatic potential energy curves (PECs), dipole moment curves, and spectroscopic constants (such as Re, ωe, Be, De, Te, and μe) of the low-lying bound electronic states are determined. The ionic character of the YbBr molecule at the equilibrium position is also discussed. With spin–orbit effects, 30 low-lying states in Ω = 1/2, 3/2, 5/2, 7/2 representation are probed. The electronic transition dipole moment is calculated between the investigated states and then used to determine transition coefficients, for example, the Einstein coefficient of spontaneous emission Aij and emission oscillator strength fij. Vibrational parameters such as Eν, Bν, Dν, Rmin, and Rmax of the low vibrational levels of different bound states in both Λ and Ω representations are also calculated. Upon calculating the Franck–Condon factors, they are found to be perfectly diagonal between three couples of low-lying excited states. Vibrational Einstein coefficients and radiative lifetimes are computed as well for the lowest vibrational transitions. Most of the data reported in this work are presented here for the first time in the literature. Very good accordance is obtained in comparison with the previously reported constants by means of experimental methods.

The study the ancient Phoenician cult place of Kharayeb, in the rural hinterland of Tyre, southern of Lebanon, dated to the Iron Age and Hellenistic periods is particularly helpful in evaluating the complexity and variability of the so called “Hellenism” and of “Greek cultural influences” in the Phoenician world. The PIXE analytical technique was used to characterize the elemental composition of several artefacts from this archaeological site, mainly figurines and some artisanal objects, with an attempt to analyze geological samples that could be potential clay sources in the area. Furthermore, the PIXE information about the composition of the studied objects helped to understand if the figurines were locally produced or imported from the coast and how was the process of production connected to the sanctuary. Hence, particle induced X-ray emission technique PIXE was used to determine the elemental composition of about 57 excavated fragments of figurines and pottery from Kharayeb site, as well as from two another archaeological sites, Jemjim and Tyre which is the prestigious city of antiquity, located on the eastern Mediterranean coast. Then, PIXE analyses with multivariate statistical methods were used to compare and to reveal characteristic groups. Finally, PIXE technique contributed to establish a first database of chemical composition of Phoenician pottery, which will broaden the existing database currently related only to archaeological pottery from coastal sites in Lebanon. Therefore, this work will probably be used for any future archaeological study on Phoenician pottery in the Phoenician colonies in the Mediterranean basin.

We investigate an orderly study of the adiabatic potential energy curves for 29 and 30 low-lying 2s+1Λ+/− electronic states of the molecules MgLi and MgNa, respectively. The calculation has been done by using the complete active space self-consistent field followed by multi-reference configuration interaction with Davidson correction. For the investigated electronic states, the static and transition dipole moment curves are calculated along with the Einstein coefficients, the emission oscillator strength, the spontaneous radiative lifetime, the line strength, the classical radiative decay rate of the single-electron oscillator, the spectroscopic constants (Te, ωe, ωexe, Be, Re), and the equilibrium dissociation energy De. By means of the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated for the considered electronic states up to the vibrational level v = 79. The Franck–Condon factors have been calculated and plotted for the transition between the low-lying electronic states of the two considered molecules. A good agreement is revealed between our calculated values and those available in the literature. Fifty new electronic states are investigated in the present work for the first time.

To compare the radiation dose delivered by Positron Emission Tomography (PET) due to Gallium-68 (68Ga) and Fluorine-18(18F) performed for patients with prostate cancer. The greatest importance is to understand how the extremely strong sources in use can be managed effectively and doses to persons and unwanted doses to patients can be minimized. Thus, Radiation safety measurements are necessary to achieve the lowest exposure with reasonable cost and effort. We prospectively analyzed studies from 70 patients who underwent PET-CT using 68Ga or 18F for diagnosis of prostate cancer between January 2017 and December 2017 at the American University of Beirut Medical Center. The dose rates were measured during the uptake period at patient body surface (abdomen) and at 1 m distance; these two points were measured after one hour of radionuclide uptake with background of 0.018 μSv. Then, the equivalent dose is calculated. Patients were selected consecutively until 70 cases were selected for each type of radionuclide. Data on 140 patients are presented. The maximum dose given to 68Ga PSMA (prostate-specific membrane antigen) patients was 5.80 mCi while doses to 18F-Choline patients reached 8.87 mCi. Cronbach’s Alpha values for the correlation between the masses and the dose rates was 0.530.Thus there is a small positive relationship between the body masses and the dose rates. This relationship is not statistically significant. Furthermore, the equivalent dose for both radionuclides was constant whatever the mass of the patient is. There is no effect of the body mass with respect to the dose rate, and equivalent dose due to both radionuclides 68Ga and 18F, which coincides with the principles of radiation protection. This leads to the suggestion that PET/CT equivalent doses with 68Ga-labelled PSMA ligand or 18F-Choline are similar and safe in the diagnosis of prostate cancer. However, 68Ga PSMA coincides more with radiation protection principles since the maximum equivalent dose due to 68Ga after 1 h at 1 m was 17.71 μSv while the maximum equivalent dose due to 18F after 1 h at 1 m was 39.51 μSv.

Ab initio calculations of 51 electronic states in the representation 2s+1Λ(±) of CdX (X = Se, Te) molecules have been carried out by using the complete active space self-consistent field and multireference configuration interaction (single and double excitations with the Davidson correction). The potential energy along with the static and transition dipole moment curves for the investigated electronic states of the CdX molecules has been mapped. Consequently, the spectroscopic constants Re, ωe, Be, and Te have been computed for the bound states. The spectroscopic dissociation energy De, the zero-point energy, and the ionicity are also calculated for the bound electronic states X3Π, (1)1Σ+, (1)1Π, and (1)3Σ+. Rovibrational calculation is performed for the X3Π, (1)1Σ+, (1)1Π, and (1)3Σ+ states of CdSe together with the X3Π, (1)1Σ+, and (1)1Π states of a CdTe molecule. The Einstein coefficients of spontaneous and induced emissions, A21 and B21, are computed for the transition between the electronic states (1)3Σ+ and X3Π. In the present work, the values are well-consistent with those available in the literature.

Due to the lack of the electronic structure of NaBr and KBr diatomic molecules, a systematic investigation of the electronic structure of these molecules was performed using ab initio CASSCF/(MRCI + Q) calculations. The adiabatic potential energy curves of the low-lying singlet and triplet electronic states in the representation 2s+1Ʌ(+/−) of NaBr and KBr molecules have been investigated. The spectroscopic constants Te, Re, ωe, Be, α e , the dipole moment µe, and the dissociation energies De were calculated for the bound states in addition to the percentage ionic character fionic around the equilibrium position of two electronic states. Moreover, the static and the transition dipole moment curves have been calculated. The nuclear motion study has been performed using the canonical functions approach that allowed the determination of various rovibrational constants Ev, Bv, Dv and the abscissas of the turning points Rmin and Rmax for the investigated bound states. The investigated data are in a very good agreement with those given in literature. These results provide effective routes for many industrial applications and for the formation of cold alkali halide molecules in the low-lying vibrational states via experimental techniques.

The adiabatic potential energy curves of the low lying electronic states of the Be halide anions BeX− (Cl, Br, F, and I) have been investigated in the representation 2s+1Λ(+/−) by using the complete active space self-consistent field with a multireference configuration interaction method. The spectroscopic parameters Te, Re, ωe, and Be and the static and transition dipole moment μe were studied, and a rovibrational study of the investigated electronic states was performed. New electronic states were investigated here for the first time. The calculated highly diagonal Franck–Condon factor and the short radiative lifetime among the lowest vibrational levels of the X1Σ0+ − (1)3Π1 transitions of the molecular anion BeF− prove its candidacy for Doppler laser cooling. The experimental proof of the stability and the calculated experimental parameters, such as the vibrational branching ratio, the slowing distance, the recoil, and Doppler temperatures with the experimental conditions of the buffer gas cell of this anion, open the route for experimental work on the BeF− molecular ion.

Gallium-68 (Ga)-PSMA and F-Choline are two radionuclides that have already shown high potential for the detection of prostate cancer. The comparison between these two radionuclides has several advantages in radiation protection. The aim of this prospective study was to identify which of these two radionuclides can help in predicting the equivalent dose using the maximum standard uptake value (SUVmax) of normal organs, the kidneys. Two groups of 40 patients (total n = 80) who underwent PET/CT using Ga or F for diagnosis of prostate cancer between April 2018 and December 2018 at the American University of Beirut Medical Center were included. First, the dose rates were measured after 1 h of radionuclide uptake at 1 m distance with background of 0.015 μSv h. Then, SUVmax for kidneys were determined from images obtained with PET/CT 1 h after injection of both radionuclides. The ratios of the equivalent doses to the SUVmax for kidneys were compared for both Ga-PSMA and F-Choline. There is a positive moderate relationship between the SUVmax for kidneys and the Ga dose rate after 1 h of injection at 1 m distance from the abdomen (p-value = 0.0230.05). This relationship is statistically significant. However, there is a very low negative relationship between the SUVmax kidney and F dose rate after 1 h of injection at 1 m distance from the abdomen (p-value = 0.930.05). This relationship is not statistically significant. This leads to the suggestion that we can predict the equivalent dose due to Ga by indicating the SUVmax from the PET/CT images.

Due to the absence of the electronic structure of the YP molecule and its ions in literature, this work is conducted via an ab initio Complete Active Space Self Consistent Field and the Multi-Reference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI + Q) to investigate the low–lying electronic states of these molecules. Adiabatic potential energy curves (PECs) along with static dipole moment (DM) curves for 27, 24, and 21 low-lying electronic states in the representation of 2s+1Λ(+/−) for YP, YP+, and YP- molecules have been investigated, respectively. For the low-lying electronic states of the YP molecule and their anion and cation, the spectroscopic constants Re, Te, ωe, ωexe, Be, De are provided. The rovibrational constants Ev, Bv, Dv, and the abscissa of turning points Rmin and Rmax (up to vibrational level v = 37) are calculated using the canonical functions approach and referring to the calculated data from the PECs. Perturbation theory method is also used to compare our data's validity, as no results are presented in the literature for these molecules.

Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, including the spin-orbit effects, have been performed via the CASSCF/MRCI (single and double excitations with Davidson correction) method. Adiabatic potential energy curves have been investigated for the low-lying electronic states in the 2s+1Λ(+/−) and Ω representations. Static dipole moment curves of the most investigated states are also computed. The spectroscopic constants and the percentage ionic character fionic of the lowest doublet and quartet bound states are calculated. The transition dipole moments, the spontaneous radiative lifetime and some emission coefficients are determined for the lowest electronic transitions. By using the canonical functions approach, the ro-vibrational parameters are also determined for different bound states. New theoretical data is studied in this work. The Franck–Condon factors (FCFs) for transitions involving the low vibrational levels of the (2)1/2, (1)3/2 and (3)1/2 states are highly diagonally distributed, unlike the other investigated electronic transitions. The off-diagonal FCFs of the transitions between the lowest-excited states and the ground state, indicate that direct laser cooling of the studied molecule is experimentally difficult.

Radiotherapy technologies are one of the most common treatments for cancer, they have been successfully used to damage cancer cells, with as little harm as possible to nearby healthy cells, however Secondary cancer risk following radiotherapy is an increasingly important topic in clinical oncology with impact on treatment decision making and on patient management. The objective of this study is to measure the skin radiation dose received by the treated breast as well as the dose to the lungs in cancer patients undergoing breast radiotherapy and estimate the probability for radiation-induced cancer, i.e. secondary cancer and the probability of lung cancer. Usage of RANDO phantoms and GafChromic dosimetry films to do dose measurements during breast radiotherapy. Measured dose and calculated organ dose from patients were compared. The calculated doses were done using the effective dose formula. Measured point doses of both lungs were compared to those calculated by TPS (treatment planning system). Relative Risk (RR) and Probability of Causation (PC) of lungs- probability of cancer- were calculated from patient’s mean doses to the organs (right lung and left lung) using the model described in BEIR V report. RR mean values were 1.278 and 1.032 for ipsilateral and contralateral lungs respectively. In addition, PC mean values were 20.93 % and 3.099% for ipsilateral and contralateral lungs respectively. Breast cancer patients are susceptible to an increased risk of secondary cancer of ipsilateral lungs more than in the contralateral ones.

The twenty-three low-lying electronic states (singlet and triplet) of the BaO molecule have been studied by using an ab initio method. These electronic states have been investigated by using the Complete Active Apace Self-Consistent Field (CASSCF) followed by multi-reference configuration interaction (MRCI+Q) with Davidson correction. The potential energy curves, the internuclear distance Re, the harmonic frequency ωe, the rotational constant Be, the electronic energy with respect to the ground state Te and the static and transition dipole moment have been investigated. The Einstein spontaneous and induced emission coefficients A21 and B21ω as well as the spontaneous radiative lifetime τspon, emission wavelength λ21 and oscillator strength f21 have been calculated by using the transition dipole moment between some doublet electronic states. The calculation of the eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constant Dv, and the abscissas of the turning points Rmin and Rmax have been done by using the canonical functions approach. A very good agreement is shown by comparing the values of our work to those found in the literature for many electronic states. Eighteen new electronic states have been studied here for the first time.

The potential energy curves of the low-lying electronic states of the SrX (X = Li, Na, K) molecules have been investigated by using the ab initio CASSCF/(MRCI + Q) calculation. For the considered electronic states the spectroscopic constants Te, ωe, Be, Re, αe, De the static and transition dipole moment curves, and the Franck-Condon factor (FCF) have been calculated. The study of the nuclear motion using the canonical functions approach allowed to determine different vibrational constants Ev, Bv, Dv and the turning points Rmin and Rmax up to the vibrational level v = 105. The comparison of the investigated data shows a very good agreement with those given in literature. These results have a great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules in low-lying vibrational states via experimental techniques.

With the lack of evitable data about the electronic structure of the low-lying states of the HgF molecule unlike its counter parts of mercury monohalides, spectroscopic study of eighteen low-lying doublet and quartet electronic states in the representation 2s+1Λ(+\-) of this molecule is conducted. Adiabatic potential energy curves of those states are investigated using the complete active space self consistent field (CASSCF) calculation with multi-reference configuration interaction (MRCI) method including single and double excitations with Davidson correction (+Q). The spectroscopic constants as Re, ωe, ωexe, Be, αe, Te and μe are calculated for the bound states. The dissociation energy D 0 0 and the percentage ionic character fionic are also computed. The transition dipole moment μTDM between some doublet low-lying states is studied and some emission coefficients as the Einstein spontaneous coefficients A21, the spontaneous radiative lifetime τspon, and the oscillator strength f21 are thus determined. A rovibrational study has been done to investigate the vibrational levels of the low-lying bound states and the vibrational constants Ev, Bv, Dv, Rmin and Rmax are reported. The Franck–Condon factors have also been calculated for the most probable transitions between the excited states and the ground state. The comparison between the values of the present work and those short information available in the literature shows good accordance.

Ab initio calculations have been applied to investigate the electronic structure of the SrO molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground, and the 29 low-lying singlet and triplet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction have been utilized to investigate these states. The harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, and the electronic energy with respect to the ground state Te have been calculated by using two different techniques of calculation with different bases. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission B 21 ω coefficients as well as the spontaneous radiative lifetime τspon, emission wavelength λ21 and oscillator strength f21. The eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constant Dv, and the abscissas of the turning ...

The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI + Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants T e , ω e , ω e x e , B e , R e , and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants E v , B v , D v and the abscissas of the turning points R min , and R max , have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules.

CASSCF/MRCI calculations have been performed for the ground and the low-lying singlet and triplet excited electronic states, in the representation 2s+1Λ(+/−) of the diatomic molecules AsBr and AsI. Twenty and seventeen excited electronic states have been investigated respectively for AsBr AsI molecules. The potential energy curves, the electronic energy with respect to the ground state Te, the harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, and the static and transition dipole moment have been investigated for the considered electronic states. The comparison between these constants of the four As-halides has been done along with the energy levels Te for the different electronic states. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been calculated for the considered electronic states up to the vibrational level v = 100. The comparison between the values of the present work with the experimental data available in the literature shows a very good agreement. This study represents the first theoretical investigation of the electronic structure of both AsBr and AsI molecules.

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance Re, the harmonic frequency ωe, the static and transition dipole moment μ, the rotational constant Be, and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission [Formula: see text] coefficients, as well as the spontaneous radiative lifetime τspon, emission wavelength λ21, and oscillator strength f21. The ground state ionicity qionicity and equilibrium dissociation energy DE,e are also computed. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Twenty-three new electronic states have been studied in the present work for the first time.

By the use of the ab initio CASSCF/(MRCI+Q) calculations in the representation

The alkaline-earth metal hydrides and their corresponding ions are heteronuclear molecules that are essential in many fields especially in astrophysics and spectroscopy such as sunspots, stars, nebulae, the interstellar medium and chemical engineering. They are important systems in spectroscopy due to their visible bands which emerge in the absorption spectrum of sun. Due to the importance of hydride species and the lack of theoretical studies on some astronomical diatomic molecules is a main reason to investigate their electronic structure. The adiabatic potential energy curves and the static dipole moment curves of the low-lying electronic states of strontium hydride cation SrH+ and barium hydride cation BaH+ have been investigated using ab initio CASSCF/(MRCI + Q) calculations. The spectroscopic parameters Te, Re, ωe, Be, the dipole moment μe, and the dissociation energy De were calculated for the bound states. Using the canonical function approach, the rovibrational constants Ev, Bv, Dv and the turning points Rmin and Rmax for the ground and several excited states have been determined.

Aiming at a laser cooling investigation, we have used ab initio complete active space self consistent field (CASSCF)/(MRCI +Q) calculations to study the electronic structure of the diatomic molecule CaK and its molecular ions CaK+ and CaK−. The potential energy curves and the static dipole moment curves have been investigated for the considered molecules along with the spectroscopic constants T e, ω e, B e, and R e, in addition to the values of dipole moment μ e and dissociation energy D e. Overall, 19 and 14 electronic states have been studied respectively for CaK, CaK+, from which 12 for CaK and six for CaK+ have been investigated here for the first time. Our obtained results agree well with data related to states that have been previously examined. Nineteen electronic states have been explored for CaK−, which up to our knowledge have not been previously calculated. The transition dipole moments have been calculated for the lowest Σ+–Σ+ and Σ+–Π transitions along with the Franck–Condon factor, Einstein coefficient, the spontaneous radiative lifetime, and the emission oscillator strength corresponding to the investigated transitions. A ro-vibrational analysis has been done via the canonical function approach, where the vibrational parameters E v, B v, D v, and the turning points R min and R max have been determined. These calculations showed that the molecule CaK is a suitable candidate for Doppler laser cooling, and we propose a laser cooling scheme to this end. The Doppler limit temperature T D and recoil temperature T r have values as low as T D = 51 μK and T r = 156 nK. The results should provide a useful reference for experimental spectroscopic and ultra-cold molecular physics studies.

Based on the complete active space self consistent field (CASSCF) method with multi-reference configuration interaction MRCI calculations including single and double excitations with Davidson correction (+Q), twenty three low lying electronic states in the 2s+1Λ(±) representation of the zinc monochloride ZnCl molecule are investigated considering 7 and 9 valence electrons. The internuclear distance Re, the harmonic frequency ωe, the permanent dipole moment μ, the rotational constant Be and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A 21 and induced emission B 21 ω coefficients, the spontaneous radiative lifetime τ spon , the emission wavelength λ 21 , the oscillator strength f 21 and the line strength S 21 . The fraction of the ground state ionic character f and equilibrium dissociation energy DE,e are also computed. Using the canonical function approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax of the zinc monohalide molecules ZnX (X: F, Cl, Br, I) are calculated. The comparison between the values of the present work and those available in the literature for several electronic states shows good accordance.

The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance Re, the harmonic frequency ωe, the static dipole moment μ, the rotational constants Be, and the electronic transition energy with respect to the ground state Te have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.

Ab initio calculations are used to provide the spectroscopic constants ( T e , D e , ω e , B e , and R e ) of the low-lying electronic states for the Potassium–Ytterbium (KYb) compound. The potential energy curves (PECs) have been obtained using the multi-configuration self-consistent field multi-reference configuration interaction (MCSCF/MRCI) calculations. Using the data of the computed PECs and by using the canonical functions approach, the ro-vibrational constants ( E v , B v , D v , R min , and R max ) have been calculated for the electronic states up to the vibrational level v = 86. The permanent and transition dipole moments along with the components of the electric dipole polarizability ( α ) have been also calculated. The KYb molecule is experimentally unknown, which provides the focus of the work introduced here by presenting the electronic structure of this new diatomic species. Differences of the previous studied molecules (Alkali–Yb compounds) by our research group are compared with the electronic structure of the current calculated compound. Twenty new molecular electronic states are reported here for the first time.

The potential energy curves (PECs) of the16 lowest electronic states in the representation 2s+1Λ (+/-) of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te with respect to the ground state have been calculated for the different bound investigated electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.

The potential energy curves have been investigated for the lowest 54 electronic states in the [Formula: see text] representation of the molecule NaHe via the multireference configuration interaction method (MRCI) and second-order multireference perturbation theory (RPST2-RS2). The harmonic vibrational frequency, ωe, the internuclear distance, Re, the electronic energy with respect to the ground state, Te, and the permanent dipole moment, μ, have been calculated. The positions of Rmin and Rmax and their minimum and maximum energies Emin and Emax with respect to the dissociation asymptote have been determined for the considered electronic states. The comparison of our investigated values to the theoretical and experimental data available in the literature shows a good agreement. Forty-three electronic states have been studied theoretically in the present work for the first time.

The electronic structure of the alkali hydride anions (LiH-, NaH-, and KH-), has been investigated via ab initio CASSCF/(MRCI + Q) and R-Matrix method calculations. Comparison between the results of the two calculation methods show that the pure bound state method may be unsuitable for the calculation of the electronic states of LiH- molecule, as the potential energy curves that it presents may be spurious. The adiabatic potential energy curves and the dipole moment curves of the low-lying electronic states of alkali hydride anionic molecules are investigated in the representation 2s+1Ʌ(+/-) where the percentage ionic character fionic around the equilibrium position of the ground state X2Σ+ has been calculated. Additionally, the spectroscopic constants Te, Re, ωe, Be, the dipole moment µe, and the dissociation energy De were computed for the bound states of the two molecules NaH- and KH-. The transition dipole moment curves for the lowest 2Σ+– 2Π transition have been also presented along with their Franck-Condon factor (FCF). A rovibrational study has been performed using the canonical functions approach in order to study the nuclear motion and find the rovibrational constants for the ground and several excited states. The diagonal Franck-Condon factor f00 may provide efficient routes for the formation of cold and ultracold molecules.

By the use of the ab initio CASSCF/(MRCI+Q) calculations in the representation 2s+1Λ(+/−), the adiabatic potential energy curves and the dipole moment curves of the low lying states of the alkaline earth hydride anions (MgH−, CaH−, SrH− and BaH−) have been investigated in their singlet and triplet multiplicities. The spectroscopic parameters Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energy De have been also calculated for the bound states of the considered molecules. In addition, a systematic investigation of the transition dipole moment curves for the lowest 1Σ+-1Π transitions has been done along with the Franck-Condon factor (FCF) corresponding to the X1Σ+-(1)1Π transition. Using the canonical function approach, a rovibrational study has been performed for finding the rovibrational constants Ev, Bv, Dv and the turning points Rmin and Rmax for the ground and different excited bound state. Efficient routes may be achieved via the diagonal FCF for the formation of cold and ultracold alkaline earth hydride anions. PACS No 31.10. + z, 31.15.A, 31.15.vn, 31.50.Df.

By using the Rayleigh-Schrödinger perturbation theory the rovibrational wave function is expanded in terms of the series of functions ϕ0,ϕ1,ϕ2,…ϕn, where ϕ0 is the pure vibrational wave function and ϕι are the rotational harmonics. By replacing the Schrödinger differential equation by the Volterra integral equation the two canonical functions α0 and β0 are well defined for a given potential function. These functions allow the determination of (i) the values of the functions ϕι at any points; (ii) the eigenvalues of the eigenvalue equations of the functions ϕ0,ϕ1,ϕ2,…ϕn which are, respectively, the vibrational energy Ev, the rotational constant Bv, and the large order centrifugal distortion constants Dv,Hv,Lv….. Based on these canonical functions and in the Born-Oppenheimer approximation these constants can be obtained with accurate estimates for the low and high excited electronic state and for any values of the vibrational and rotational quantum numbers v and J even near dissociation. As application, the calculations have been done for the potential energy curves: Morse, Lenard Jones, Reidberg-Klein-Rees (RKR), ab initio, Simon-Parr-Finlin, Kratzer, and Dunhum with a variable step for the empirical potentials. A program is available for these calculations free of charge with the corresponding author.

The potential energy curves have been investigated for the 15 lowest doublet and quartet electronic states in the 2s+1Λ± representation of the molecule NaYb via CASSCF/MRCI (single and double excitations with Davidson correction) calculations. The spectroscopic constants (Te, De, ωe, Be, re, …) have been calculated in addition to the permanent dipole moments μ. By using the canonical functions approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv, and the abscissas of the turning points rmin and rmax have been calculated for different electronic states. Fourteen molecular states have been studied theoretically for the first time.

Adiabatic potential energy curves of 19 low-lying doublet and quartet electronic states in the representation 2s+1 Λ (±) of the zinc mono-bromide molecule ZnBr are investigated using high correlated ab initio calculations. For the bound states, the equilibrium internuclear distance R e , the harmonic frequency ω e , the rotational constant B e and the electronic transition energy with respect to the ground state T e have been calculated at the multireference configuration interaction (MRCI) level including single and double excitations with Davidson correction (+Q). Sixteen low-lying states are presented here for the first time. The ground state dissociation energy is also calculated. The comparison between the values of the present work are in agreement with those available in the literature.

The potential energy curves of the low-lying 26 doublet and quartet electronic states in the representation 2 s +1 Λ (+/−) of the ZnI molecule have been investigated using the Complete Active Space Self Consistent Field (CASSCF) with Multi-Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI+ Q method and the second order multi-reference Rayleigh Schrodinger perturbation theory RSPT2-RS2 method. The harmonic frequency ω e , the internuclear distance R e , the static dipole moment, and the electronic energy with respect to the ground state T e have been calculated for the considered bound electronic states. The comparison between the values of the present work and those available in the literature shows a good agreement. Twenty-three electronic states are studied here for the first time.

Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te of the ground and the excited electronic states have been calculated by fitting the energy values around the equilibrium position to a polynomial in terms of the internuclear distance. The comparison of these values to those available in the literature shows a good agreement.

Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically; they are investigated in the present work for the first time.

The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.

The potential energy curves have been investigated for the 42 singlet, triplet, and quintet lowest electronic states in the Λ ( ± ) 2 s + 1 representation below 95,000 cm −1 of the molecule BN via CASSCF and MRCI (singly and doubly excitation with Davidson correction) calculations. Eighteen electronic states have been investigated in the present work for the first time. The harmonic frequency ω e , the internuclear distance R e , the rotational constants B e , the electronic energy with respect to the ground state T e , and the static dipole moment have been calculated. A very good agreement has been noticed by comparing the present results with those reported in the literature, theoretically as well as experimentally.

Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.

The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.