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

作者：Huang Zheng Guo^*; Yang En Cui; Xie Dai Qian

来源：Chinese Chemical Letters, 2008, 19(5): 627-630.

DOI：10.1016/j.cclet.2008.03.019

• HXeBr
• vibrational energy level
• potential energy surface

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.

• 出版日期2008-5
• 单位天津师范大学; 南京大学