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

作　　者：桑纪群 高婷 闫爽 艾瑞波[1] 罗旺[1] SANG Ji-qun;GAO Ting;YAN Shuang;AI Rui-bo;LUO Wang(College of Science,Qiqihar University,Heilongjiang Qiqihar 161006,China)

机构地区：[1]齐齐哈尔大学理学院,黑龙江齐齐哈尔161006

出　　处：《齐齐哈尔大学学报（自然科学版）》2024年第5期69-75,共7页Journal of Qiqihar University(Natural Science Edition)

基　　金：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)。

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(X^(3)Σ^(-),a^(1)∆,b^(1)Σ+,c^(1)Σ-,A^(3)∆和B^(3)Σ^(+))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。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(X^(3)Σ^(-),a^(1)∆,b^(1)Σ+,c^(1)Σ-,A^(3)∆ and B^(3)Σ^(+))are computed and analyzed.The results are in good agreement with the previous experimental values.TheΩstates of SeO molecules are obtained,and the potential energy curves of theΩstates 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 

分 类 号：O561[理学—原子与分子物理]