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用量子力学从头算的耦合族CCSD(T)方法, 使用相关一致基组aug-cc-pV5Z并加3s3p2d1f1g高斯键函数计算了Ar原子与H2分子的振转相互作用和电荷分布, 采用Boys和Bernardi提出的均衡法消除了基组重叠误差(BSSE). 然后用Tang-Toennies势能函数拟合得到Ar-H2体系相互作用势的解析表达式. 在该相互作用势下, 用密耦方法计算了Ar原子入射能量为83 meV时, Ar-H2(D2, T2)碰撞体系的散射截面. 计算Ar-D2体系的微分截面与实验值比较符合很好. 计算结果及分析表明, 在长程吸引势的散射中, 色散能起主要作用; 在短程排斥势的散射中, 交换能起重要作用. 当碰撞参数在0.27 nm至0.47 nm的范围时, Ar-H2(D2, T2)碰撞体系的径向偶极发生两次转向.
[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]
-
[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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