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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.

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.

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.

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.

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.