Electronic Structures and Transition Properties of BeSe and BeTe Molecules.

ABSTRACT: 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 T _e, R _e, ω_e, and B _e, and the dissociation energy D _e are determined in addition to the vertical transition energy T_v. 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 E _v, B _v, and D _v and the

SUBMITTER: Zeid I 

PROVIDER: S-EPMC8603188 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature