Ne同位素替代下Ne-HF碰撞截面的理论计算

王晓璐; 令狐荣锋; 杨建会; 吕兵; 高涛; 杨向东

doi:10.7498/aps.61.093101

摘要

采用Huxley势函数拟合QCISD(T)/ aug-cc-pVTZ计算的相互作用势能面,通过精确度较高的密耦近似方法计算了E=100 meV时,氖原子的三种同位素 16Ne, 20Ne, 34Ne与HF分子碰撞系统的微分截面和分波截面.探讨了Ne的同位素替代引起的Ne-HF碰撞激发截面的变化规律.

关键词:

In this paper, we use the Huxley potential function to fit the interaction energy data, which have been calculated at the theoretical level of the QCISD(T)/aug-cc-pVTZ. Differential and partial cross-sections of 16Ne, 20Ne, 34Ne atoms and HF molecule collisions are calculated by the accurate close-coupling approximation method when the incident energy is 100meV. We study the changing tendencies of Ne-HF collisional cross-sections with Ne isotopic substitution.

Keywords:

作者及机构信息

1.
贵州师范大学物理与电子科学学院, 贵阳 550001;

2.
四川大学原子与分子物理研究所, 成都 610065;

3.
贵州师范学院物理与电子科学学院, 贵阳 550018;

4.
乐山师范学院物理与电子工程学院, 乐山 614004

基金项目: 国家自然科学基金(批准号: 10974139, 10964002, 60971078), 高等学校博士点专项科研基金(批准号: 20050610010), 贵州省科学技术基金(批准号: 黔科合J字[2012]2285号)和贵州师范大学博士科研基金资助的课题.

Authors and contacts

1.
School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;

2.
China Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;

3.
School of Physics and Electronic Science, Guizhou Normal College, Guiyang 550018, China;

4.
School of Physics and Electronic Engineering, Leshan Teachers College, Leshan 614004, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10974139, 10964002, 60971078), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010), the Science-Technology Foundation of Guizhou Province, China (Grant No. [2012] 2285), and the Scientific Research Foundation for Doctors of Guizhou Normal University.

参考文献

[1]	Moszynski R, de Weerd F, Groenenboom G C, van der Avoird A 1996 Chem. Phys. Lett. 263 107
[2]	Held W D, Piper E, Ringer G, Toennies J P 1980 Chem. Phys. Lett. 75 260
[3]	Teonnies J P, Weiz W, Wolf G 1976 J. Chem. Phys. 64 5305
[4]	Höche H, Toennies J P, Vollmer R 1993 Phys. Rev. Lett. 71 1208
[5]	Faubel M, Glanturco F A, Fagnetti F, Rusan L Y, Tappe U, Teonnies J P 1994 J. Chem. Phys. 101 8800
[6]	Bauer W, Rusin L Y, Teonnies J P, Walaschewski K 1977 J. Chem. Phys. 66 3837
[7]	Toennies J P, Vilesov A F 2004 Angewandte Chemie International Edition 43 2622
[8]	Murrell J N, Sorbie K S 1983 J. Chem. Soc. Faraday Trans. I!I 79 323
[9]	Tang K T, Toennies J P 1981 J. Chem. Phys. 74 1148
[10]	Partridge H, Stallcop J R, Levin E 2001 J. Chem. Phys. 115 6471
[11]	Tang K T, Toennies J P 2003 J. Chem. Phys. 118 4976
[12]	Thuis H H W, Stolte S 1980 J. Reuss. Chem. Phys. 52 211
[13]	Zhu Z H, Yu H G 1997 Molecular Structures and Molecular Potential Energy Functions (Beijing: Scinence Press) 103 (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103页]
[14]	Gurtiss C F 1970 J. Chem. Phys. 52 1078
[15]	Beneventi L, Casaveccha P, Volpi G G 1991 J. Chem. Phys. 95 5827
[16]	Choi B H, Tang K T 1975 J. Chem. Phys. 63 1775
[17]	Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[18]	Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024
[19]	Yu C R, Song X S, Cheng X L, Yang X D, Shen C S 2008 Acta Phys. Sin. 57 3446 (in Chinese) [余春日, 宋晓书, 程新路, 杨向东, 申传胜 2008 物理学报 57 3446]
[20]	Zhang Y 2003 Guizhou Science 21 9 (in Chinese) [张愚 2003 贵州科学 21 9]
[21]	Chapman W B, Weida M J, Nesbitt D J 1997 J.Chem.Phys. 106 2248
[22]	Bemstein R B 1997 Atom-Molecule Collision Theory: A Guide for the Experimentalist (New York: Plenum Press)
[23]	Vohralik P F, Miller R E, Watts R O 1989 J. Chem. Phys. 90 2182
[24]	Bransden B H 1979 Atomic Collisions Theory (the Benjamin/cummings publishing company inc.)

施引文献

[1]	Moszynski R, de Weerd F, Groenenboom G C, van der Avoird A 1996 Chem. Phys. Lett. 263 107
[2]	Held W D, Piper E, Ringer G, Toennies J P 1980 Chem. Phys. Lett. 75 260
[3]	Teonnies J P, Weiz W, Wolf G 1976 J. Chem. Phys. 64 5305
[4]	Höche H, Toennies J P, Vollmer R 1993 Phys. Rev. Lett. 71 1208
[5]	Faubel M, Glanturco F A, Fagnetti F, Rusan L Y, Tappe U, Teonnies J P 1994 J. Chem. Phys. 101 8800
[6]	Bauer W, Rusin L Y, Teonnies J P, Walaschewski K 1977 J. Chem. Phys. 66 3837
[7]	Toennies J P, Vilesov A F 2004 Angewandte Chemie International Edition 43 2622
[8]	Murrell J N, Sorbie K S 1983 J. Chem. Soc. Faraday Trans. I!I 79 323
[9]	Tang K T, Toennies J P 1981 J. Chem. Phys. 74 1148
[10]	Partridge H, Stallcop J R, Levin E 2001 J. Chem. Phys. 115 6471
[11]	Tang K T, Toennies J P 2003 J. Chem. Phys. 118 4976
[12]	Thuis H H W, Stolte S 1980 J. Reuss. Chem. Phys. 52 211
[13]	Zhu Z H, Yu H G 1997 Molecular Structures and Molecular Potential Energy Functions (Beijing: Scinence Press) 103 (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103页]
[14]	Gurtiss C F 1970 J. Chem. Phys. 52 1078
[15]	Beneventi L, Casaveccha P, Volpi G G 1991 J. Chem. Phys. 95 5827
[16]	Choi B H, Tang K T 1975 J. Chem. Phys. 63 1775
[17]	Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[18]	Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024
[19]	Yu C R, Song X S, Cheng X L, Yang X D, Shen C S 2008 Acta Phys. Sin. 57 3446 (in Chinese) [余春日, 宋晓书, 程新路, 杨向东, 申传胜 2008 物理学报 57 3446]
[20]	Zhang Y 2003 Guizhou Science 21 9 (in Chinese) [张愚 2003 贵州科学 21 9]
[21]	Chapman W B, Weida M J, Nesbitt D J 1997 J.Chem.Phys. 106 2248
[22]	Bemstein R B 1997 Atom-Molecule Collision Theory: A Guide for the Experimentalist (New York: Plenum Press)
[23]	Vohralik P F, Miller R E, Watts R O 1989 J. Chem. Phys. 90 2182
[24]	Bransden B H 1979 Atomic Collisions Theory (the Benjamin/cummings publishing company inc.)

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