^3He（^4He）-H2碰撞体系的相互作用势及微分散射截面的理论研究  

Theoretical study of the interaction potential and the differential scattering cross sections for ^3He（^4He） -H2 system

作　　者：沈光先[1,2] 令狐荣锋[1,2] 

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

出　　处：《贵州师范大学学报（自然科学版）》2009年第2期91-95,共5页Journal of Guizhou Normal University：Natural Sciences

基　　金：国家自然科学基金(10574096);高等学校博士点专项科研基金(20050610010);贵州省教育厅自然科学重点项目(2005105);贵州省优秀科技人才省长专项资金项目(黔省专合字(2006)113号)

摘　　要：运用量子化学从头计算方法,在CCSD(T)/aug-cc-pvtz和CCSD(T)/cc-pvtz理论水平下,计算了3He(4He)-H2相互作用能数据,采用Murrell-Sorbie势函数(M-S势)拟合了3He(4He)原子与H2分子各向异性相互作用势,并用公认精确度较高的密耦方法计算了3He(4He)-H2碰撞体系的微分散射截面,总结了微分散射截面的变化规律。研究表明:拟合势不但表达形式简洁,而且较好地描述了3He(4He)-H2体系相互作用的各向异性特征。The interaction potential surfaces of ^3He （^4He） -H2 have been calculated by quantum chemistry ab initio at CCSD（T）/aug-cc-pvtz and CCSD （T）/cc-pvtz level. The anisotropic interaction potentials are fitted using the Murrell-Sorbie potential function. The differential scattering cross sections for collisions between ^3 He（^4He）atom and H2 molecule are calculated by using close-coupling method. Furthermore, the changing regularity of the differential scattering cross sections is summed up. The fitted potential not only possesses advantage of simpler function form, but also is characteristic of expressing interaction better for ^3 He （^4 He）-H2 system, which is more easier to determine the potential parameters based on the results of ab initio calculation for collision systems. Therefore, this work has some reference value for probing the interaction mechanism of atoms and molecules.

关 键 词：相互作用势 Murrell-Sorbie势 T-T势 密耦近似 微分散射截面 

分 类 号：O561.1[理学—原子与分子物理]