搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Ar-H2(D2, T2)碰撞体系的振转相互作用势及散射截面的理论计算

底马可 沈光先 赵云强 曾若生 汪荣凯

Ar-H2(D2, T2)碰撞体系的振转相互作用势及散射截面的理论计算

底马可, 沈光先, 赵云强, 曾若生, 汪荣凯
PDF
导出引用
导出核心图
  • 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.
    • 基金项目: 国家自然科学基金(批准号:21101038,21461006,51472053)和贵州省科技厅与贵州师范大学联合基金(批准号:黔科合J字LKS[2009]01)资助的课题.
    [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]

  • [1] 余春日, 申传胜, 宋晓书, 程新路, 杨向东. Ne-HF体系的相互作用势及散射截面的密耦计算. 物理学报, 2008, 57(6): 3446-3451. doi: 10.7498/aps.57.3446
    [2] 汪荣凯, 令狐荣锋, 沈光先, 杨向东. 不同能量的氦原子与同位素分子H2(D2,T2)碰撞分波截面的理论计算. 物理学报, 2008, 57(1): 155-159. doi: 10.7498/aps.57.155
    [3] 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. 物理学报, 2013, 62(1): 013103. doi: 10.7498/aps.62.013103
    [4] 冯 灏, 孙卫国, 申 立, 于江周, 戴 伟, 唐永建. 用振动密耦合方法研究低能电子与N2分子碰撞的振动激发微分散射截面. 物理学报, 2008, 57(1): 143-148. doi: 10.7498/aps.57.143
    [5] 韩亚楠, 蒋刚, 范全平, 高玉峰, 杜际广. 激发态Li原子和基态Ar原子的相互作用势及低能弹性碰撞. 物理学报, 2015, 64(4): 043401. doi: 10.7498/aps.64.043401
    [6] 汪荣凯, 沈光先, 令狐荣锋, 杨向东. 3He(4He)与H2分子碰撞的同位素效应研究. 物理学报, 2008, 57(6): 3452-3457. doi: 10.7498/aps.57.3452
    [7] 李应乐, 黄际英, 王明军. Ku波段球体目标系的电磁复合散射研究. 物理学报, 2008, 57(12): 7630-7634. doi: 10.7498/aps.57.7630
    [8] 汪荣凯, 沈光先, 杨向东. He-BH碰撞体系微分截面的理论计算. 物理学报, 2009, 58(8): 5335-5341. doi: 10.7498/aps.58.5335
    [9] 徐梅, 王晓璐, 令狐荣锋, 杨向东. Ne原子与HF分子碰撞振转激发分波截面的研究. 物理学报, 2013, 62(6): 063102. doi: 10.7498/aps.62.063102
    [10] 汪荣凯, 沈光先, 令狐荣锋, 杨向东. He-H2(D2,T2)碰撞体系振转相互作用势及分波截面的理论计算. 物理学报, 2011, 60(1): 013101. doi: 10.7498/aps.60.013101
    [11] 余春日, 汪荣凯, 沈光先, 杨向东. He-HF(DF,TF)碰撞体系散射截面的理论计算. 物理学报, 2008, 57(11): 6932-6938. doi: 10.7498/aps.57.6932
    [12] 徐世龙, 胡以华, 赵楠翔, 王阳阳, 李乐, 郭力仁. 金属目标原子晶格结构对其量子雷达散射截面的影响. 物理学报, 2015, 64(15): 154203. doi: 10.7498/aps.64.154203
    [13] 余春日, 汪荣凯, 程新路, 杨向东. He-HF体系势能模型对散射截面影响的理论研究. 物理学报, 2007, 56(5): 2577-2584. doi: 10.7498/aps.56.2577
    [14] 史守华, 黄时中, 余春日, 程新路, 杨向东. Ne-HBr复合物CCSD(T)势能面对转动非弹性分波截面的影响. 物理学报, 2007, 56(10): 5739-5745. doi: 10.7498/aps.56.5739
    [15] 张红, 赵杏文, 程新路. 液态4He系统对关联函数的路径积分蒙特卡罗模拟. 物理学报, 2010, 59(1): 482-487. doi: 10.7498/aps.59.482
    [16] 何曼丽, 王晓, 张明, 王黎, 宋蕊. 低温等离子体中H2(D2和T2)的振动分布. 物理学报, 2014, 63(12): 125201. doi: 10.7498/aps.63.125201
    [17] 胡亚华, 叶丹丹, 祁月盈, 刘晓菊, 刘玲. 质子与Be原子的碰撞电离过程研究. 物理学报, 2012, 61(24): 243401. doi: 10.7498/aps.61.243401
    [18] 鲁公儒, 罗鹏晖, 黄金书. 关于光子对撞机上底夸克对产生的研究. 物理学报, 2009, 58(12): 8166-8173. doi: 10.7498/aps.58.8166
    [19] 宫明艳. He原子和BH分子碰撞体系的转动激发能量转移. 物理学报, 2011, 60(7): 073401. doi: 10.7498/aps.60.073401
    [20] 韩金钟, 秦臻, 王学雷. ILC上Z玻色子与荷电top-pion对联合产生过程的研究 . 物理学报, 2012, 61(4): 041201. doi: 10.7498/aps.61.041201
  • 引用本文:
    Citation:
计量
  • 文章访问数:  899
  • PDF下载量:  223
  • 被引次数: 0
出版历程
  • 收稿日期:  2014-11-17
  • 修回日期:  2015-02-05
  • 刊出日期:  2015-07-05

Ar-H2(D2, T2)碰撞体系的振转相互作用势及散射截面的理论计算

  • 1. 贵州师范大学化学与材料科学学院, 贵阳 550001;
  • 2. 贵州师范大学物理与电子科学学院, 贵阳 550001
    基金项目: 

    国家自然科学基金(批准号:21101038,21461006,51472053)和贵州省科技厅与贵州师范大学联合基金(批准号:黔科合J字LKS[2009]01)资助的课题.

摘要: 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.

English Abstract

参考文献 (46)

目录

    /

    返回文章
    返回