氦原子与一氧化碳分子各向异性势的理论研究  

Theoretical study on the anisotropic potential energy surface of He-CO

作　　者：徐梅[1] 宋晓书[1] 吕兵[1] 刘红玲 吴永刚 令狐荣锋 杨向东[3] XU Mei;SONG Xiao-Shu;LU Bing;LIU Hong-Ling;WU Yong-Gan;LINGHU Rong-Feng;YANG Xiang-Dong(School of Physics and Electronic Science,Guizhou Normal University,Guiyang 550001,China;School of Physics and Electronic Science,Guizhou Normal College,Guiyang 550018,China;Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China)

机构地区：[1]贵州师范大学物理与电子科学学院,贵阳550001 [2]贵州师范学院物理与电子科学学院,贵阳550018 [3]四川大学原子与分子物理研究所,成都610065

出　　处：《原子与分子物理学报》2018年第4期570-576,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11364007;11264008);贵州省科学技术基金(黔科合J字[2013]2242号);贵州师范大学博士科研基金

摘　　要：本文用高精度的量子力学ab initio方法计算了氦原子与一氧化碳分子相互作用各向异性势能面,通过三重激发校正耦合簇、二次组态相互作用等方法和不同基组的计算结果比较,并采用BSSE方法消除了基组重叠误差,得到了氦原子与一氧化碳分子体系相互作用各向异性势,然后采用精确度较高的密耦(Close-Coupling)近似方法,研究了氦原子与一氧化碳分子碰撞的散射截面,通过计算得出了该体系碰撞激发微分截面和分波截面,计算得到的微分截面数据与实验值符合较好,说明本文得到的势能面是准确的.In this paper, the ab initio quantum mechanics method is used to investigate the anisotropic interactional potential energy functions of He atom and CO. Finally, the energy data in the space of He-CO system has been calculated by using the method and basis set of CCSD（T）/6-311＋＋G（ 3df, 2pd） with Boy and Bernardi’s Full Couterpoise to eliminate the basis set superposition error （BSSE）. Through the improved MS potential function fitting, the analytical expressions of accurate interaction potentials of He-CO system are obtained. By using high accuracy Close-Coupling approximation method, the differential cross sections and partial wave scattering cross section of He-CO collision system are calculated. The calculated differential cross section data are in good agreement with the experimental data. The law of the partial wave cross sections of He isotopes colliding with CO are also derived.

关 键 词：He-CO体系 各向异性势 碰撞 微分截面 

分 类 号：O56[理学—原子与分子物理]