He原子与N2分子相互作用势的理论研究

令狐荣锋; 徐梅; 吕兵; 宋晓书; 杨向东

doi:10.7498/aps.62.013103

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

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

作者及机构信息

1.
贵州师范学院物理与电子科学学院, 贵阳 550018;

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.

Authors and contacts

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

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10974002), the Science-Technology Foundation of Guizhou Province, China (Grant Nos. [2009]2066 and LKS [2009]07), the Special Project for Research Conditions of High-Level Talents of Guizhou Province, China (Grant No. TZJF-2008-42), Doctors' Research Foundation of Guizhou Normal University, China.

参考文献

[1]	Scole G 1988 Atomic and Molecular Beam Methds (Oxford: Oxford University)
[2]	Yu C R, Zhang J, Jiang G S 2009 Acta Phys. Sin. 58 2376 (in Chinese) [余春日, 张杰, 江贵生 2009 物理学报 58 2376]
[3]	Tang K T, Toennies J P 1982 Chem. Phys. 76 2524
[4]	Yang X D 1990 Sci. China A 8 833 (in Chinese) [杨向东 1990 中国科学 (A辑) 8 833
[5]	Yang X D, Hu D, Jing F Q 1998 Phys. B: At. Mol. Opt. Phys. 31 826
[6]	Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[7]	Choi B H, Tang K T 1976 Chem. Phys. 65 5528
[8]	Bowers M S, Faubel M, Tang K T 1987 Chem. Phys. 87 5687
[9]	Tadeusz O 1981 Chem. Phys. 61 405
[10]	Laura B, Piergiorgio C, Gian G 1986 Chem. Phys. 85 247011
[11]	Gianturco F A, Sanna N, Serma S 1992 Chem. Phys. 97 216720
[12]	Gianturco F A, Palma A 1985 Angular Phys. B: At. Mol. Phys. 18 519
[13]	Dickinson A S, Lee M S 1986 Angular Phys. B: At. Mol. Phys. 19 3091
[14]	Stoecklin T, Voronin A, Rayez J C 2003 Phys. Rev. A 68 032716-9
[15]	Wang R K, Yu C R, Linghu R F, Yang X D 2006 J. Atom. Mol. Phys. 23 0892-7 (in Chinese) [汪荣凯, 余春日, 令狐荣锋, 杨向东 2006 原子与分子物理学报 23 0892-7]
[16]	Guillon G, Stoecklin T 2006 Eur. Phys. J. D 39 359
[17]	Sun G H, Jiang D Q, Feng Y B, Yang X D 2000 J. Atom. Mol. Phys. 17 97 (in Chinese) [孙桂华, 蒋德琼, 冯一兵, 杨向东2000 原子与分子物理学报 17 97]
[18]	Keil M, Slankas J T, Kuppermann A 1979 Chem. Phys. 70 010541-11
[19]	Bowers M S, Tang K T, Toennies J P 1991 Chem. Phys. 88 095465-10
[20]	Beneventi L, Casavecchia P, Volpi G G 1991 Chem. Phys. 95 205827-19
[21]	Ching H H , Thakkar A J 1996 Chem. Phys. 104 2541-7
[22]	Fuchs R R, McCourt F R, Thakkar A J 1984 J. Phys. Chem. 88 2036
[23]	Beaud P, Gerber T, Radi P P, Tulej M, Knopp G 2003 Chem. Phys. Lett. 373 251
[24]	Dickinson A S, Lee M S 1986 Phys. B: At. Mol. Phys. 19 3091
[25]	Gianturco F A, Venazi M 1989 Chem. Phys. 90 052639-12
[26]	Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[27]	Thuis H H, Stolte S, Reuss J 1980 Chem. Phys. 52 211

施引文献

[1]	Scole G 1988 Atomic and Molecular Beam Methds (Oxford: Oxford University)
[2]	Yu C R, Zhang J, Jiang G S 2009 Acta Phys. Sin. 58 2376 (in Chinese) [余春日, 张杰, 江贵生 2009 物理学报 58 2376]
[3]	Tang K T, Toennies J P 1982 Chem. Phys. 76 2524
[4]	Yang X D 1990 Sci. China A 8 833 (in Chinese) [杨向东 1990 中国科学 (A辑) 8 833
[5]	Yang X D, Hu D, Jing F Q 1998 Phys. B: At. Mol. Opt. Phys. 31 826
[6]	Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[7]	Choi B H, Tang K T 1976 Chem. Phys. 65 5528
[8]	Bowers M S, Faubel M, Tang K T 1987 Chem. Phys. 87 5687
[9]	Tadeusz O 1981 Chem. Phys. 61 405
[10]	Laura B, Piergiorgio C, Gian G 1986 Chem. Phys. 85 247011
[11]	Gianturco F A, Sanna N, Serma S 1992 Chem. Phys. 97 216720
[12]	Gianturco F A, Palma A 1985 Angular Phys. B: At. Mol. Phys. 18 519
[13]	Dickinson A S, Lee M S 1986 Angular Phys. B: At. Mol. Phys. 19 3091
[14]	Stoecklin T, Voronin A, Rayez J C 2003 Phys. Rev. A 68 032716-9
[15]	Wang R K, Yu C R, Linghu R F, Yang X D 2006 J. Atom. Mol. Phys. 23 0892-7 (in Chinese) [汪荣凯, 余春日, 令狐荣锋, 杨向东 2006 原子与分子物理学报 23 0892-7]
[16]	Guillon G, Stoecklin T 2006 Eur. Phys. J. D 39 359
[17]	Sun G H, Jiang D Q, Feng Y B, Yang X D 2000 J. Atom. Mol. Phys. 17 97 (in Chinese) [孙桂华, 蒋德琼, 冯一兵, 杨向东2000 原子与分子物理学报 17 97]
[18]	Keil M, Slankas J T, Kuppermann A 1979 Chem. Phys. 70 010541-11
[19]	Bowers M S, Tang K T, Toennies J P 1991 Chem. Phys. 88 095465-10
[20]	Beneventi L, Casavecchia P, Volpi G G 1991 Chem. Phys. 95 205827-19
[21]	Ching H H , Thakkar A J 1996 Chem. Phys. 104 2541-7
[22]	Fuchs R R, McCourt F R, Thakkar A J 1984 J. Phys. Chem. 88 2036
[23]	Beaud P, Gerber T, Radi P P, Tulej M, Knopp G 2003 Chem. Phys. Lett. 373 251
[24]	Dickinson A S, Lee M S 1986 Phys. B: At. Mol. Phys. 19 3091
[25]	Gianturco F A, Venazi M 1989 Chem. Phys. 90 052639-12
[26]	Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[27]	Thuis H H, Stolte S, Reuss J 1980 Chem. Phys. 52 211

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