Kr原子与CS分子相互作用势及束缚态的理论研究  

The theoretical study on Kr atom and CS molecule interaction potential and bound states

作　　者：段瑞 钱静 潘孝凤 朱超[1] 李宽国[1] 凤尔银[1] 黄武英[1] DUAN Rui;QIAN Jing;PAN Xiao-Feng;ZHU Chao;LI Kuan-Guo;FENG Er-Yin;HUANG Wu-Ying(College of Physics and Electronic Information,Anhui Normal University,Wuhu 241000,China)

机构地区：[1]安徽师范大学物理与电子信息学院,芜湖241000

出　　处：《原子与分子物理学报》2020年第1期13-17,共5页Journal of Atomic and Molecular Physics

基　　金：安徽省自然科学基金(1808085MA22);瞬态光学与光子技术国家重点实验室开放基金(SKLST201706);安徽省教育厅高校自然科学研究项目(KJ2018A0310)。

摘　　要：本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性.在该势能面基础上数值求解体系的薛定谔方程,计算得到体系J≤15的束缚态能级及微波谱跃迁频率.The two-dimensional potential energy surfaces of Kr atom with CS molecule interaction have been first calculated with the CS bond lengths fixed using the ab initio approach.The potential energy surface has a near T-shape global minimum locates at R=7.76 a 0,θ=111.4°with the energy of-178.54 cm^-1.The potential energy surface demonstrates strong anisotropic.The bound state energies up to J≤15 for Kr-CS were calculated based on the potential energy surfaces by solving the Schr dinger equation.The microwave transition frequencies were also investigated.

关 键 词：Kr-CS体系 势能面 束缚态能级 微波谱 

分 类 号：O561[理学—原子与分子物理]