Theoretical study on the potential energy surface and vibrational energy levels of HXeI

Abstract The potential energy surface for the electronic ground state of the HXeI molecule is constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCI + Q) method 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 HXeI. Based on the obtained potentials, vibrational energy levels of HXeI are calculated using the Lanczos algorithm. Our theoretical results are in excellent agreement with the available observed values.