Theoretical calculation of the vib-rotational interaction potential and the scattering cross section for the Ar-H2 (D2, T2) collision system

Di Ma-Ke; Shen Guang-Xian; Zhao Yun-Qiang; Zeng Ruo-Sheng; Wang Rong-Kai

doi:10.7498/aps.64.133101

Abstract

Based on the ab initio coupled-cluster CCSD(T) method in quantum mechanics, the charge distribution of Ar atom and its vib-rotational interaction with H2 molecule are calculated using augmented correlation consistent basis sets aug-cc-pV5Z and 3s3p2d1f1g Gaussian bonding function, and the basis set superposition error (BSSE) is eliminated using Boy and Bernardi's full counterpoise method. Afterwards, the analytical expression of the interaction potential of the Ar-H2 system is fitted with Tang-Toennies potential function. With this interaction potential, the scattering cross section of Ar-H2(D2, T2) collision system is calculated by using close-coupling method when the incident energy of Ar atoms is 83 meV. The calculated differential cross section of Ar-D2 collision system is consistent with the experimental results. Calculated result and analysis show that the dispersion energy plays a key role in the long-range attractive potential scattering, and the exchange energy plays an important role in the short-range repulsive potential scattering. The direction of the radial dipole of the Ar-H2 (D2, T2) collision system is turned twice in the range of impact parameters from 0.27 to 0.47 nm.

Keywords:

Authors and contacts

1.
School of Chemistry and Material Science, Guizhou Normal University, Guiyang 550001, China;
2.
School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 21101038, 21461006, 51472053), and the United Foundation of Science and Techenolegy Department of Guizhou Province and Guizhou Normal University, China (Grant No. 2009J01).

References

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[2]	Chen J G, Wang R Q, Zhai Z, Chen J, Fu P M, Wang B B, Liu W M 2012 Phys. Rev. A 86 033417
[3]	Wei H, Le Roy R J, Wheatley R, Meath W J 2005 J. Chem. Phys. 122 084321
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[42]	Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) pp98-99 (in Chinese) [朱正和, 俞华根1997 分子结构与分子势能函数(北京: 科学出版社) 第98-99页]
[43]	Murrell J N, Carter S, Farantos S C, Huxley P, Varandas A J C 1984 Molecular Potential Energy Functions (New York: John Wiley & Sons Ltd) pp3-10
[44]	Bransden B H 1983 Atomic Collision Theory (Benjamin: Cummings Publishing Company) p12
[45]	Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 155 (in Chinese) [沈光先, 汪荣凯, 令狐荣锋, 杨向东 2008 物理学报 57 155]
[46]	Shen G X, Wang R K, Linghu R F, Yang X D 2011 Acta Phys. Sin. 60 013101 (in Chinese) [沈光先, 汪荣凯, 令狐荣锋, 杨向东 2011 物理学报 60 013101]

Cited By

[1]	Liang Z X, Zhang Z D, Liu W M 2005 Phys. Rev. Lett. 94 050402
[2]	Chen J G, Wang R Q, Zhai Z, Chen J, Fu P M, Wang B B, Liu W M 2012 Phys. Rev. A 86 033417
[3]	Wei H, Le Roy R J, Wheatley R, Meath W J 2005 J. Chem. Phys. 122 084321
[4]	Li Y F, Linghu R F, Xu M 2013 J. Sichuan Univ. (Natural Science Edition) 50 1053 (in Chinese) [李应发, 令狐荣锋, 徐梅 2013 四川大学学报(自然科学版) 50 1053]
[5]	Zeng J Y 2000 Quantum Mechanics Vol. 1 (Third Edition) (Beijing: Science Press) pp650-651 (in Chinese) [曾谨言 2000 量子力学卷I(第三版)(北京: 科学出版社) 第650-651页]
[6]	Gong M Y, Xu X T, Feng E Y 2011 Chin. Phys. B 20 113401
[7]	Gong M Y, Hu X L, Chen X, Niu M, Feng E Y 2010 Chin. Phys. B 19 063401
[8]	McKellar A R W, Welsh H L 1971 J. Chem. Phys. 55 595
[9]	Waaijer M, Reuss J 1981 Chem. Phys. 63 263
[10]	McKellar A R W 1982 Faraday Discuss. Chem. Soc. 73 89
[11]	McKellar A R W 1996 J. Chem. Phys. 105 2628
[12]	Bissonnette C, Chuaqui C E, Crowell K G, Le Roy R J, Wheatley R J, Meath W J 1996 J. Chem. Phys. 105 2639
[13]	Rulis M, Smith K M, Scoles G 1978 Can. J. Phys. 56 753
[14]	Toennies J P, Welz W, Wolf G 1979 J. Chem. Phys. 71 614
[15]	Buck U 1982 Faraday Discuss. Chem. Soc. 73 187
[16]	Buck U, Meyer H, Le Roy R J 1984 J. Chem. Phys. 80 5589
[17]	Le Roy R J, Carley J S 1980 Adv. Chem. Phys. 42 353
[18]	Tang K T, Toennies J P 1981 J. Chem. Phys. 74 1148
[19]	Rodwell W R, Scoles G 1982 J. Phys. Chem. 86 1053
[20]	Le Roy R J, Hutson J M 1987 J. Chem. Phys. 86 837
[21]	Williams H L, Szalewicz K, Jeziorski B, Moszynski R, Rybak S 1993 J. Chem. Phys. 98 1279
[22]	Moszynski R, Jeziorski B, Rybak S, Szalewicz K, Williams H L 1994 J. Chem. Phys. 100 5080
[23]	Bissonnette C, Chuaqui C E, Crowell K G, Le Roy R J, Wheatley R J, Meath W J 1996 J. Chem. Phys. 105 2639
[24]	Woon D E, Peterson K A, Dunning J T H 1998 J. Chem. Phys. 109 2233
[25]	Waldron L, Liu W K, Le Roy R J 2002 J. Mol. Stru. 591 245
[26]	Navrotskaya I, Geva E 2007 J. Phys. Chem. A 111460
[27]	Balakrishnan N, Hubartt B C, Ohlinger L, Forrey R C 2009 Phys. Rev. A 80 012704
[28]	Paolini S, Ohlinger L, Forrey R C 2011 Phys. Rev. A 83 042713
[29]	Espinho S, Felizardo E, Tatarova E, Dias F M, Ferreira C M 2013 Appl. Phys. Lett. 102 114101
[30]	Głaz W, Bancewicz T, Godet J L, Gustafsson M, Maroulis G, Haskopoulos A 2014 J. Chem. Phys. 141 074315
[31]	Gustafsson M, Głaz W, Bancewicz T, Godet J L, Maroulis G, Haskapoulos A 2014 J. Phys. Conference Series 548 012027
[32]	Pople J A, Head-Gordon M, Raghavachari K 1987 J. Chem. Phys. 87 5968
[33]	Kendall R A, Dunning J T H, Harrison R J 1992 J. Chem. Phys. 96 6796
[34]	Woon D E, Dunning J T H 1993 J. Chem. Phys. 98 1358
[35]	Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[36]	Wang R K, Shen G X, Yu C R, Yang X D 2008 Acta Phys. Sin. 57 6932 (in Chinese) [汪荣凯, 沈光先, 余春日, 杨向东 2008 物理学报 57 6932]
[37]	Choi B H, Tang K T 1975 J. Chem. Phys. 63 1775
[38]	Yang X D 1992 Theoretical Calculation and Program of Atomic and Molecular Collision (Chengdu: University of Electronic Science and Technology Press) (in Chinese) [杨向东 1992 原子和分子碰撞理论计算及程序(成都: 电子科技大学出版社)]
[39]	Jeziorski B, Moszynski R, Szalewicz K 1994 Chem. Rev. 94 1887
[40]	Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company) p250
[41]	Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A, Vreven J T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C, Pople J A Gaussian 03, Revision D.01, Gaussian, Inc., Wallingford CT, 2004
[42]	Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) pp98-99 (in Chinese) [朱正和, 俞华根1997 分子结构与分子势能函数(北京: 科学出版社) 第98-99页]
[43]	Murrell J N, Carter S, Farantos S C, Huxley P, Varandas A J C 1984 Molecular Potential Energy Functions (New York: John Wiley & Sons Ltd) pp3-10
[44]	Bransden B H 1983 Atomic Collision Theory (Benjamin: Cummings Publishing Company) p12
[45]	Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 155 (in Chinese) [沈光先, 汪荣凯, 令狐荣锋, 杨向东 2008 物理学报 57 155]
[46]	Shen G X, Wang R K, Linghu R F, Yang X D 2011 Acta Phys. Sin. 60 013101 (in Chinese) [沈光先, 汪荣凯, 令狐荣锋, 杨向东 2011 物理学报 60 013101]

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