Theoretical electronic structure of the molecule SrCl for the feasibility of laser cooling

Frontiers in Theoretical and Applied Physics/UAE 2017

Rafei, B.^1 ; Younes, G.^1 ; Korek, M.^1

Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut

1107 2809, Lebanon^1

关键词: Ab initio method;    Computational program;    Electronic energies;    Internuclear distances;    Potential energy curves;    Rotational constants;    Spin-orbit effects;    Vibrational wave numbers;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/869/1/012001/pdf
DOI  :  10.1088/1742-6596/869/1/012001

来源: IOP

【 摘 要 】

Electronic structure of the molecule SrCl has been investigated by employing the ab initio methods CASSCF/MRCI+Q with Davidson correction in the representation2s+1Λ±, neglecting spin-orbit effects, and using the computational program Molpro. The potential energy curves of the low-lying doublet and quartet electronic states have been investigated. The harmonic vibrational wave number ωe, the relative electronic energy Te, referred to the ground state, the rotational constant Beand the equilibrium internuclear distance Re, have been calculated for the investigated electronic states. Moreover, the static dipolar moments have been determined in term of the internuclear distance Re.