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

沈光先; 汪荣凯; 令狐荣锋; 杨向东

doi:10.7498/aps.60.013101

摘要

采用超分子单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法,选择由原子中心高斯函数和高斯键函数3s3p2d1f组成的大基组,计算了He-H2(D2,T2)碰撞体系的H2分子取不同键长时的相互作用势能面.运用Tang-Toennies势模型和非线性最小二乘法拟合构造了He与同位素分子H2(D2,T2)在质心坐标系下的振转相互作用势.通过密耦计算得

关键词:

The interaction potential surfaces of He-H2(D2, T2)have been calculated by employing supermolecule method and the single and double excitation coupled-cluster with a noniterative perturbation treatment of triple excitation CCSD(T) approach using a large basis set containing the atomic centre Gaussian function and the 3s3p2d1f key function when the key-lengths of H2 was different. The vib-rotational interaction potentials of He-H2(D2, T2)system were fitted using the Tang-Toennies potential function and nonlinear least square method in a center of mass coordinate system. The partial wave cross sections at the energies of 60,90 and 120 meV have been calculated by using the quantum close-coupling method. On the basis of the above results, the change rules of the partial wave cross sections with change of quantum number have been obtained. Furthermore, corresponding connection and scattering characteristics of partial wave cross sections and scattering parameter were discussed in combination with classical collision theory.

Keywords:

作者及机构信息

(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; (3)贵州师范大学物理与电子科学学院,贵阳 550001;四川大学原子与分子物理研究所,成都 610065; (4)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]2067号)、贵州省教育厅自然科学基金(批准号:黔教科20090041)和贵州师范大学博士科研基金资助的课题.

Authors and contacts

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)School of Chemistry and Material Science, Guizhou Normal University, Guiyang 550001, China; (3)School of Physics and Electronic Sciences, Guizhou Normal University, Guiyang 550001, China; (4)School of Physics and Electronic Sciences, Guizhou Normal University, Guiyang 550001, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

参考文献

[1]	Yang X D 1990 Science in China(Series A) 8 833 (in Chinese)[杨向东 1990 中国科学(A辑) 8 833]
[2]	Yang X D, Zhang J Y, Jing F Q 1998 Chinese Phys. Lett.1 14
[3]	Yang C L, Zhu Z H 1999 Acta Phys. Sin. 48 1852 (in Chinese)[杨传路、朱正和 1999 48 1852]
[4]	Jiang G, Xie H P, Tan M L, Zhu Z H 2000 Acta Phys. Sin. 49 665 (in Chinese)[蒋刚、谢洪平、谭明亮、朱正和 2000 49 665]
[5]	Yu C R, Huang S Z, Feng E Y, Wang R K, Cheng X L, Yang X D 2006 Acta Phys. Sin. 55 2215 (in Chinese) [余春日、黄时中、凤尔银、汪荣凯、程新路、杨向东 2006 55 2215]
[6]	Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148
[7]	Yang X D,Zhou X L,Zhang J Y,Sun G H,Zhu J 2002 Chin. Phys.11 1013
[8]	Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[9]	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 57 155]
[10]	Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 3452 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2008 57 3452]
[11]	Shen G X, Wang R K, Linghu R F, Yang X D 2009 Acta Phys. Sin. 58 3827 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2009 58 3827]
[12]	Wang R K, Shen G X, Song X S, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 4138 (in Chinese)[汪荣凯、沈光先、宋晓书、令狐荣锋、杨向东 2008 57 4138]
[13]	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 57 6932]
[14]	Yang X D 1992 A Theoretical calculation and program of Collisions between atom and molecule (Publishing Company of electron science and technology university) (in Chinese) [杨向东 1992 原子与分子碰撞理论计算及程序(电子科技大学出版社)]
[15]	Tang K T,Toennies J P 1978 J. Chem. Phys. 68 5501
[16]	Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148
[17]	Dunker A M,Gordon R G 1978 J. Chem. Phys. 68 700
[18]	Shafter R,Gorden R G 1973 J. Chem. Phys. 58 5422
[19]	Raich J C,Gillis N S 1978 J.Chem. Phys. 66 846229
[20]	Foster K R,Rugheimer J H 1972 J.Chem. Phys. 56 2632
[21]	Bransden B H 1983 Atomic Collisions Theory (Benjamin:Cummings Publishing Company)

施引文献

[1]	Yang X D 1990 Science in China(Series A) 8 833 (in Chinese)[杨向东 1990 中国科学(A辑) 8 833]
[2]	Yang X D, Zhang J Y, Jing F Q 1998 Chinese Phys. Lett.1 14
[3]	Yang C L, Zhu Z H 1999 Acta Phys. Sin. 48 1852 (in Chinese)[杨传路、朱正和 1999 48 1852]
[4]	Jiang G, Xie H P, Tan M L, Zhu Z H 2000 Acta Phys. Sin. 49 665 (in Chinese)[蒋刚、谢洪平、谭明亮、朱正和 2000 49 665]
[5]	Yu C R, Huang S Z, Feng E Y, Wang R K, Cheng X L, Yang X D 2006 Acta Phys. Sin. 55 2215 (in Chinese) [余春日、黄时中、凤尔银、汪荣凯、程新路、杨向东 2006 55 2215]
[6]	Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148
[7]	Yang X D,Zhou X L,Zhang J Y,Sun G H,Zhu J 2002 Chin. Phys.11 1013
[8]	Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[9]	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 57 155]
[10]	Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 3452 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2008 57 3452]
[11]	Shen G X, Wang R K, Linghu R F, Yang X D 2009 Acta Phys. Sin. 58 3827 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2009 58 3827]
[12]	Wang R K, Shen G X, Song X S, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 4138 (in Chinese)[汪荣凯、沈光先、宋晓书、令狐荣锋、杨向东 2008 57 4138]
[13]	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 57 6932]
[14]	Yang X D 1992 A Theoretical calculation and program of Collisions between atom and molecule (Publishing Company of electron science and technology university) (in Chinese) [杨向东 1992 原子与分子碰撞理论计算及程序(电子科技大学出版社)]
[15]	Tang K T,Toennies J P 1978 J. Chem. Phys. 68 5501
[16]	Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148
[17]	Dunker A M,Gordon R G 1978 J. Chem. Phys. 68 700
[18]	Shafter R,Gorden R G 1973 J. Chem. Phys. 58 5422
[19]	Raich J C,Gillis N S 1978 J.Chem. Phys. 66 846229
[20]	Foster K R,Rugheimer J H 1972 J.Chem. Phys. 56 2632
[21]	Bransden B H 1983 Atomic Collisions Theory (Benjamin:Cummings Publishing Company)

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