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| He原子与N2分子相互作用势的理论研究 | |
| 引用本文： | 令狐荣锋,徐梅,吕兵,宋晓书,杨向东.He原子与N2分子相互作用势的理论研究[J].物理学报,2013,62(1):13103-013103. |
| 作者姓名： | 令狐荣锋 徐梅 吕兵 宋晓书 杨向东 |
| 作者单位： | 1. 贵州师范学院物理与电子科学学院,贵阳550018;贵州师范大学物理与电子科学学院,贵阳550001 2. 贵州师范大学物理与电子科学学院,贵阳,550001 3. 四川大学原子与分子物理研究所,成都,610065 |
| 基金项目： | 国家自然科学基金(批准号: 10964002, 10974139)、贵州省科学技术基金(批准号:黔科合J字[2009]2066号和[2009]07号)、贵州省高层次人才科研条件特助项目(批准号: TZJF-2008年-42号)和贵州师范大学资助博士科研项目资助的课题. |
| 摘 要： | 用量子力学从头算方法深入研究了He原子与N2分子的相互作用势,用不同的方法和基组计算了该体系的各项异性相互作用势的单点能数据,得出了空间势能面的分布情况,并选定CCSD(T)/6-311++G(3df,2pd)方法和基组,同时采用了Boys和Bernardi提出的Full Couterpoise方法,消除了计算中的基组重叠误差,得出了较为准确的He-N2体系相互作用势的解析表达式.通过计算得到的微分截面与实验值符合较好,同时得出了不同碰撞能量时He原子与N2分子碰撞的微分截面的规律. |
| 关 键 词： | He-N2 相互作用势 碰撞 微分截面 |
| 收稿时间： | 2012-05-20 |
Theoretical study on He-N2 interaction potential |
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| Linghu Rong-Feng,Xu Mei,Lü,Bing,Song Xiao-Shu,Yang Xiang-Dong.Theoretical study on He-N2 interaction potential[J].Acta Physica Sinica,2013,62(1):13103-013103. | |
| Authors: | Linghu Rong-Feng Xu Mei Lü Bing Song Xiao-Shu Yang Xiang-Dong |
| Institution: | 1. School of Physics and Electronic Science, Guizhou Normal College, Guiyang 550018, China;2. School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
| Abstract: | In this paper, the ab initio quantum mechanics method is used for further investigating the He-N2 interactional potential energy function. By means of different methods and basis sets, the energy data in space are calculated. Finally the accurate He-N2 interactional potential energy function is obtained by using QCISD(T)/6-311++G(3df, 2pd) with Boy and Bernardi's Full Couterpoise to eliminate the basis set superposition error. The calculated differential cross sections of He-N2 collision are in good agreement with the experimental data. The rules of differential cross sections of He-N2 collision at different collision energies are derived. |
| Keywords: | He-N2 interactional potential energy function collision differential cross section |
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