A theoretical spectroscopic study of HeI and HeBr

Abstract

Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin–orbit coupling in the ground ²Σ⁺ and first ²Π excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet.