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

A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points.These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction(icMRCI+Q)and 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 HXeBr. Based on the obtained potentials,low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.