Theoretical Studies on the Potential Energy Surface and Vibrational Energy Levels of HXeBr

摘要

The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction(icMRCI + Q).The stabilities and dissociation barriers are identified from the potential energy surface.The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr.Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.