NS分子低激发态光谱性质的理论研究  

Theoretical study on the low excited states spectroscopic properties of NS molecule

作　　者：桑纪群 闫爽 谷昕雨 李佳音 艾瑞波[1] 罗旺[1] SANG Ji-qun;YAN Shuang;GU Xin-yu;LI Jia-yin;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6期82-88,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);齐齐哈尔大学教育科学研究项目(GJQTZX202322)。

摘　　要：使用多参考组态相互作用的方法(MRCI)计算了NS分子能量最低的两支解离极限的电子结构。为了保证计算的精度,在计算中考虑戴维森修正(+Q)、芯壳层-价壳层电子关联效应、自旋轨道耦合效应和标量相对论效应。基于理论计算的电子态的本征能量和相同对称性电子态的避免交叉原则,绘制出最低两支解离极限全部9个电子态的势能曲线。同时给出MRCI水平下的偶极矩随着核间距变化的曲线。根据理论计算获得电子态的本征能量求解NS分子的一维核运动薛定谔方程,得到束缚态的光谱常数,并将计算结果与先前实验观测结果进行分析和讨论。同时对于NS分子束缚态的跃迁性质进行计算,包括跃迁偶极矩、弗兰克-康登因子以及自发辐射寿命。The electronic structure of NS at the lowest energy dissociation limit is calculated by using the multi-reference configuration interaction(MRCI)method.In order to ensure the accuracy of the calculation,Davidson correction(+Q),core-valence shell electron correlation effect,spin-orbit coupling effect and scalar relativistic effect are considered in the calculation process.The potential energy curves of all nine electron states with the lowest two-part dissociation limits are drawn based on the theoretical calculation of the intrinsic energy of electron states and the principle of avoided crossing principle of the same symmetry electronic states.The variation curves of dipole moment with internuclear distance at the MRCI level are also given.The one-dimensional nuclear motion Sch.rdinger equation of NS molecule is solved according to the intrinsic energy of the electron state obtained by theoretical calculation,and the spectroscopic constants of the bound state are obtained for analyzing and discussing the calculated results with previous experimental observations.At the same time,the transition properties of NS molecular bound states are calculated,including transition dipole moments,Frank-Condon Factors and radiative lifetimes.

关 键 词：势能曲线 偶极矩 NS分子 跃迁性质 

分 类 号：O561[理学—原子与分子物理]