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

作者：Huang Zhengguo^*

来源：Chemical Physics, 2009, 359(1-3): 34-39.

DOI：10.1016/j.chemphys.2009.03.002

• HXeO
• Vibrational energy level
• Potential energy surface

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.

• 出版日期2009-5-18
• 单位天津师范大学