An ab initio potential energy surface and vibrational energy levels of HXeO

Abstract

The potential energy surfaces for the electronic ground state of the HXeO molecule is constructed from more than 3500 ab initio points at the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCI + Q) level employing large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeO. Low-lying vibrational energy levels of both HXeO and DXeO are calculated on the three-dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with known experimental band origins.