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)

[1]	张广迪, 毛力, 徐红星. 平面波与高斯函数或样条函数复合基组. , 2023, 72(18): 180302. doi: 10.7498/aps.72.20230872
[2]	王鑫洋, 陈念科, 王雪鹏, 张斌, 陈志红, 李贤斌, 刘显强. 物理截断与电子局域函数结合法研究非晶态结构中的原子成键. , 2016, 65(17): 173101. doi: 10.7498/aps.65.173101
[3]	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. , 2015, 64(4): 043401. doi: 10.7498/aps.64.043401
[4]	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. , 2013, 62(6): 063102. doi: 10.7498/aps.62.063102
[5]	廖东, 王小敏, 张家树, 张文芳. 基于空间伸缩结构的参数可控的混沌Hash函数. , 2012, 61(23): 230506. doi: 10.7498/aps.61.230506
[6]	刘丽娟, 颉录有, 陈展斌, 蒋军, 董晨钟. 镁原子碰撞激发微分截面和Stokes参数的理论研究. , 2012, 61(10): 103102. doi: 10.7498/aps.61.103102
[7]	王晓璐, 徐梅, 令狐荣锋, 孙克斌, 杨向东. 氦同位素与氢分子碰撞的振转激发分波截面研究. , 2010, 59(3): 1689-1694. doi: 10.7498/aps.59.1689
[8]	李劲, 令狐荣锋, 司冠杰, 杨向东. 低能He原子与Li2分子碰撞散射截面理论计算. , 2010, 59(8): 5424-5428. doi: 10.7498/aps.59.5424
[9]	胡志刚, 刘益虎, 吴永全, 沈通, 王召柯. 用于α-Al2O3分子动力学模拟的长程Finnis-Sinclair势函数. , 2009, 58(11): 7838-7844. doi: 10.7498/aps.58.7838
[10]	王逊, 刘艳侠, 王月华, 马振宁, 单亚拿, 王景禹. 利用电子结构数据拟合H2分子的电子壳模型势函数参数. , 2009, 58(13): 35-S39. doi: 10.7498/aps.58.35
[11]	沈光先, 汪荣凯, 令狐荣锋, 杨向东. He同位素与H2分子碰撞第二振动激发分波截面的理论研究. , 2009, 58(6): 3827-3832. doi: 10.7498/aps.58.3827
[12]	汪荣凯, 余春日, 沈光先, 龚伦训, 杨向东. He-HF（DF，TF）碰撞体系分波截面的理论计算. , 2009, 58(5): 3084-3093. doi: 10.7498/aps.58.3084
[13]	刘建业, 郭文军, 左维, 李希国. 核子-核子碰撞截面对同位素标度参数α的同位旋效应. , 2008, 57(9): 5458-5463. doi: 10.7498/aps.57.5458
[14]	刘建业, 郝焕锋, 左维, 李希国. 核子-核子碰撞截面对同位素标度参数α的介质效应. , 2008, 57(4): 2136-2140. doi: 10.7498/aps.57.2136
[15]	沈光先, 汪荣凯, 令狐荣锋, 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. , 2008, 57(1): 155-159. doi: 10.7498/aps.57.155
[16]	余春日, 汪荣凯, 杨向东, 尹训昌. He-HI碰撞的转动激发分波截面. , 2008, 57(5): 2906-2912. doi: 10.7498/aps.57.2906
[17]	孙久勋. 严格可解四参数双原子分子势函数. , 1999, 48(11): 1992-1998. doi: 10.7498/aps.48.1992
[18]	方泉玉, 蔡蔚, 沈智军, 李萍, 邹宇, 徐元光, 陈国新. 电子与高荷电离子碰撞激发的扭曲波截面. , 1995, 44(3): 383-395. doi: 10.7498/aps.44.383
[19]	蔡树芝, 牟季美, 张立德, 程本培. 纳米非晶氮化硅键态结构的X射线径向分布函数研究. , 1992, 41(10): 1620-1626. doi: 10.7498/aps.41.1620
[20]	唐敖庆, 陈世元. 分子内旋转的阻碍势函数. , 1962, 18(3): 143-158. doi: 10.7498/aps.18.143

计量

文章访问数: 8689
PDF下载量: 896
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板