HXeBr势能面和振动能级的理论研究

Theoretical study of HXeBr potential energy surface and vibrational energy level

HXeBr分子的电子基态的势能面由超过4200个从头算起始点构建,使用内部收敛的多参考组态相互作用方法与戴维森校正计算(icMRCI+Q),从势能面上确定稳定性和解离势垒,文章研究发现,三体解离通道是HXeBr的主要解离通道,使用兰乔斯算法计算的HXeBr的低位振动能级与实验法得到的结果完全一致。

The potential energy surface of the electron ground state of HXeBr molecule is constructed from more than 4200 ab initiator starting points. The stability and dissociation barrier are determined from the potential energy surface by using the internal convergent multi-reference configuration interaction method and Davidson correction calculation. In this paper, it is found that the three-body dissociation channel is the main dissociation channel of HXeBr. The low vibrational energy levels of HXeBr calculated by Rangchos algorithm are in good agreement with the experimental results.