Theoretical calculations of the vibrational transition probabilities in hydrogen selenide

Abstract

Three-dimensional ab initio dipole and potential energy functions for H 2Se have been calculated from highly correlated SCEP CEPA wavefunctions. First-order relativistic corrections according to the Cowan-Griffin approach, which retains only the mass velocity and one-electron Darwin terms, have been applied. These data have been used in perturbation and variational calculations of anharmonic vibration-rotation term values and wavefunctions. Radiative transition probabilities between vibrational levels up to about 10000 cm −1 have been calculated from electric dipole transition matrix elements. It is found that the radiative lifetimes vary in a mode-specific way.