SeO分子低激发态的势能曲线和光谱常数的理论研究
Theoretical study of potential energy curve and spectroscopic constant of low excited state of SeO molecule
桑纪群 1高婷 1闫爽 1艾瑞波 1罗旺1
作者信息
- 1. 齐齐哈尔大学理学院,黑龙江齐齐哈尔 161006
- 折叠
摘要
应用多参考组态相互作用方法(MRCI)计算了 SeO分子最低解离极限的势能曲线(PECs).为了提高计算的准确性,考虑了戴维森校正(+Q)、芯-价电子关联(CV)效应和自旋轨道耦合(SOC)效应.获得了 MRCI级别的电子态的偶极矩曲线(DMs).计算并分析了 SeO分子的6个典型束缚态(X3Σ-,a1Δ,b1Σ+,c1Σ-,A3Δ和B3Σ+)的光谱性质,计算结果与以往的实验值吻合较好.得到SeO分子的Ω态,考虑SOC效应对电子结构的修正,绘制了 Ω态的势能曲线.讨论多种交叉态振动能级的预解离.
Abstract
The potential energy curve(PECs)of the lowest dissociation limit of SeO molecules is calculated by using the multi-reference configuration interaction method(MRCI).To improve the accuracy of the computations,Davidson correction(+Q),the core-valence(CV)electrons correlations and the spin-orbit coupling(SOC)effect are considered.The dipole moment curves(DMs)of the electronic states are determined by MRCI level.The spectroscopic properties of six typical bound states of SeO molecules(X3Σ-,a1Δ,b 1Σ+,c1Σ-,A3 Δ and B3Σ+)are computed and analyzed.The results are in good agreement with the previous experimental values.The Q states of SeO molecules are obtained,and the potential energy curves of the Q states are drawn considering the modification of the electron structure by the SOC effect.The predissociation pathway of the vibrational levels of many crossing states is discussed.
关键词
势能曲线/自旋轨道耦合/SeO分子/预解离Key words
PECs/SOC/SeO molecule/predissociation引用本文复制引用
基金项目
黑龙江省省属高等学校基本科研业务费科研项目(145109129)
齐齐哈尔大学学位与研究生教育教学改革研究项目(JGXM_QUG_2022015)
出版年
2024
NETL
NSTL
万方数据