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The effect of surface mode vibrations on the reactive scattering of D2, initialized in the ground rovibrational state (v = 0, j = 0), from a Cu(111) surface is investigated for different surface temperature situations. We adopt a time and temperature dependent effective Hamiltonian [Dutta et al., J. Chem. Phys. 154, 104103 (2021)] constructed by combining the linearly coupled many oscillator model [Sahoo et al., J. Chem. Phys. 136, 084306 (2012)] and the static corrugation model [M. Wijzenbroek and M. F. Somers, J. Chem. Phys. 137, 054703 (2012)] potential within the mean-field approach. Such an effective Hamiltonian is employed for six-dimensional quantum dynamical calculations to obtain temperature dependent reaction and state-to-state scattering probability profiles as a function of incidence energy of colliding D2 molecules. As reported in the experimental studies, the movements of surface atoms modify the dissociative scattering dynamics at higher surface temperature by exhibiting vibrational quantum and surface atoms' recoil effects in the low and high collision energy domains, respectively. Finally, we compare our present theoretical results with the experimental and other theoretical outcomes, as well as discuss the novelty of our findings. [ABSTRACT FROM AUTHOR]

An experiment was conducted to understand plant available B status in Entisols and Inceptisols of the Gangetic alluvial plains for cauliflower and to determine critical concentrations of B in soils and plants of cauliflower by using polynomial equations. Soil and cauliflower crops (plant and curd) were collected from 81 cauliflower growing farmers' fields. Soil samples were analyzed for available B by using hot-CaCl2 (HCC), KH2PO4 (PDP), tartaric acid (TA) and HCl (HCl) and cauliflower crop samples for B concentration. Hot-CaCl2 and dilute HCl extracted a higher amount of B followed by TA and PDP in decreasing order. Better relationships of HCC and HCl with soil properties, cauliflower curd and plant weight and B concentration in crop tissues proved their superiority over TA and PDP for assessing B availability for cauliflower in soil. The critical level of adequate HCC and HCl extractable B concentrations were 0.53 and 0.54 mg kg−1 in Entisols and 0.57 and 0.58 mg kg−1 in Inceptisols, respectively. Similarly, critical B concentration in cauliflower plant was 21.5 and 23.8 mg kg−1 in Entisols and Inceptisols, respectively. The novel approach of determination of critical limits of B by using polynomial equations was found effective. [ABSTRACT FROM AUTHOR]

In this article, Beyond Born–Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C6H3F3+ over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with eleven normal modes (Q2, Q9x, Q9y, Q13x, Q13y, Q18x, Q18y, Q10x, Q10y, Q12x and Q12y) to include all possible nonadiabatic interactions among six coupled electronic states (X~;2E′′, , B~;2E′ and). We had formulated explicit expressions of adiabatic to diabatic transformation (ADT) equations [S. Mukherjee, J. Dutta, B. Mukherjee, S. Sardar and S. Adhikari, J. Chem. Phys., 2019, 150, 064308] for the same system forming six state sub-Hilbert space and at present, these ADT equations are solved by incorporating MRCI level ab initio adiabatic PESs and CP-MCSCF calculated nonadiabatic coupling terms (NACTs) to derive diabatic PESs and couplings. Such single-valued, smooth, symmetric and continuous diabatic surface matrices are utilized to carry out multi-state multi-mode nuclear dynamics with the help of time-dependent discrete variable representation (TDDVR) methodology to compute the photoelectron (PE) spectra of 1,3,5-C6H3F3. Our theoretically calculated spectra for X~;2E′′, and states using BBO treatment and TDDVR dynamics show peak by peak correspondence with the experimental results as well as better than the findings of the multi-configuration time-dependent Hartree (MCTDH) method. [ABSTRACT FROM AUTHOR]

The effect of surface mode vibrations on the reactive scattering of D 2 , initialized in the ground rovibrational state (v = 0, j = 0), from a Cu(111) surface is investigated for different surface temperature situations. We adopt a time and temperature dependent effective Hamiltonian [Dutta et al., J. Chem. Phys. 154, 104103 (2021)] constructed by combining the linearly coupled many oscillator model [Sahoo et al., J. Chem. Phys. 136, 084306 (2012)] and the static corrugation model [M. Wijzenbroek and M. F. Somers, J. Chem. Phys. 137, 054703 (2012)] potential within the mean-field approach. Such an effective Hamiltonian is employed for six-dimensional quantum dynamical calculations to obtain temperature dependent reaction and state-to-state scattering probability profiles as a function of incidence energy of colliding D 2 molecules. As reported in the experimental studies, the movements of surface atoms modify the dissociative scattering dynamics at higher surface temperature by exhibiting vibrational quantum and surface atoms' recoil effects in the low and high collision energy domains, respectively. Finally, we compare our present theoretical results with the experimental and other theoretical outcomes, as well as discuss the novelty of our findings.

In this article, Beyond Born-Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C 6 H 3 F 3 + over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with eleven normal modes ( Q 2 , Q 9 x , Q 9 y , Q 13 x , Q 13 y , Q 18 x E' and ). We had formulated explicit expressions of adiabatic to diabatic transformation (ADT) equations [S. Mukherjee, J. Dutta, B. Mukherjee, S. Sardar and S. Adhikari, Q 18 y , Q 10 x , Q 10 y , Q 12 x and Q 12 y ) to include all possible nonadiabatic interactions among six coupled electronic states (X̃ 2 E'', , B̃ 2 E' and ). We had formulated explicit expressions of adiabatic to diabatic transformation (ADT) equations [S. Mukherjee, J. Dutta, B. Mukherjee, S. Sardar and S. Adhikari, J. Chem. Phys. , 2019, 150 , 064308] for the same system forming six state sub-Hilbert space and at present, these ADT equations are solved by incorporating MRCI level ab initio adiabatic PESs and CP-MCSCF calculated nonadiabatic coupling terms (NACTs) to derive diabatic PESs and couplings. Such single-valued, smooth, symmetric and continuous diabatic surface matrices are utilized to carry out multi-state multi-mode nuclear dynamics with the help of time-dependent discrete variable representation (TDDVR) methodology to compute the photoelectron (PE) spectra of 1,3,5-C 6 H 3 F 3 . Our theoretically calculated spectra for X̃ 2 E'', and states using BBO treatment and TDDVR dynamics show peak by peak correspondence with the experimental results as well as better than the findings of the multi-configuration time-dependent Hartree (MCTDH) method.