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.
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