Guosen Yan: A Festschrift from Theoretical Chemistry Accounts

207 Pages·2015·12.509 MB·English

by  Hua Guo, Daiqian Xie, Weitao Yang (eds.)

Highlights in Theoretical Chemistry 8
Series Editors:
Christopher J. Cramer · Donald G. Truhlar
Hua Guo
Daiqian Xie
Editors
Weitao Yang
Guosen Yan
A Festschrift from Theoretical Chemistry Accounts
Highlights in Theoretical Chemistry
Vol. 8
Series Editors: C. Cramer • D.G. Truhlar

More information about this series at http://www.springer.com/series/11166

Hua Guo • Daiqian Xie • Weitao Yang
Volume Editors
Guosen Yan
A Festschrift from Theoretical Chemistry Accounts
With contributions from

Benjamin Alday • Robert Balawender • Ting-Jun Bi • Zexing Cao • Xin Che
Jun Chen • Yun Chen • Wei-Hai Fang • Xuejun Feng • Bina Fu • Jun Gao
Xiumin Gao • Yi Qin Gao • Hua Geng • Xiaoli Gong • Jiande Gu
Pei-Jie Guan • Hua Guo • Andrzej Holas • Gao-Lei Hou • Xixi Hu • Jian Jin
Ryan Johnson • R. Bruce King • Jianyong Lei • Feng Li • Hui Li
Huiliang Li • Jun Li • Xiang-Yuan Li • Xin Li • Cheng-Wen Liu
Chengbu Liu • Lili Lin • Shu Liu • Yang Liu • Nai-Xia Lu • Yi Luo
Jian-Yi Ma • Ali Malek • Mei-Jun Ming • Degao Peng • Hai-Sheng Ren
Robert J. Le Roy • Pierre-Nicholas Roy • Mingsong Shi • Zhigang Shuai
Mingjun Sun • Huai Sun • Jing-Cong Tao • Guangjun Tian • Fan Wang
Lili Wang • Yan Wang • Zhifan Wang • Nan Xia • Changjian Xie
Daiqian Xie • Yani Xie • Yaoming Xie • Dingguo Xu • Pan Xu • Xin Xu
Ying Xue • Jinlong Yang • Jing Yang • Lan-Feng Yuan • Minghui Yang
Ting Yuan • Weitao Yang • Xin Yang • Zhong-Zhi Yang • Chunchun Zhang
Dong H. Zhang • Xiao-Long Zhang • Dong-Xia Zhao • Wei-Jun Zheng
Hua Zhu • Liyao Zhu
Volume Editors
Hua Guo Daiqian Xie
Department of Chemistry School of Chemistry
and Chemical Biology and Chemical Engineering
University of New Mexico Nanjing University
A lbuquerque, NM, USA Nanjing, China
Weitao Yang
Department of Chemistry
Duke University
Durham, NC, USA

Originally published in Theor Chem Acc, Volume 133 (2014)
© Springer-Verlag Berlin Heidelberg 2014
ISSN 2194-8666 I SSN2194-8674 (electronic)
Highlights in Theor etical Chemistry
ISBN 978-3-662-47844-8 ISBN 978-3-662-47845-5 (eBook)
DOI 10.1007/978-3-662-47845-5

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Contents

A tribute to Guosen Yan .................................................................................................... 1
Hua Guo, Daiqian Xie, Weitao Yang

Transition between direct gap and indirect gap in two dimensional
hydrogenated honeycomb Si Ge alloys ........................................................................ 7
x 1(cid:237)x
Nan Xia, Lan-Feng Yuan, Jinlong Yang
A new ab initio potential energy surface and infrared spectra for the
He–CS complex ................................................................................................................. 13
2
Ting Yuan, Hua Zhu

Testing exchange–correlation functionals at fractional electron numbers .................. 21
Ali Malek, Degao Peng, Weitao Yang, Robert Balawender, Andrzej Holas

Stereoselective inclusion mechanism of ketoprofen into (cid:533)-cyclodextrin:
insights from molecular dynamics simulations and free energy calculations .............. 29
Mingsong Shi, Chunchun Zhang, Yani Xie,Dingguo Xu

State-to-state quantum dynamics of the N(4S) + C2(X˜1(cid:520)+) (cid:314) CN(X˜2(cid:520)+)
+ C(3P) reaction .................................................................................................................. 41
Xixi Hu, Changjian Xie, Daiqian Xie

Mechanism and regioselectivity of the cycloaddition between nitrone and
dirhodium vinylcarbene catalyzed by Rh (O CH) : a computational study ................ 49
2 2 4
Xin Yang, Pan Xu, Ying Xue

Theoretical study on the working mechanism of a reversible light-driven
rotary molecular motor ..................................................................................................... 59
Lili Wang, Xin Che, Huiliang Li, Jun Gao, Chengbu Liu

The combined CASPT2 and CASSCF studies on photolysis of
3-thienyldiazomethane and subsequent reactions ........................................................... 67
Pei-Jie Guan, Wei-Hai Fang

Analysis of a failure of the CC2 coupled-cluster method for bond lengths
of SnO and PbO .................................................................................................................. 75
Zhifan Wang, Fan Wang

Electrostatic potentials of camptothecin and its analogues ............................................ 83
Jianyong Lei, Yun Chen, Xuejun Feng, Jian Jin,Jiande Gu

A Comparison study of the H + CH and H + SiH reactions
4 4
with eight-dimensional quantum dynamics: normal mode versus
local mode in the reactant molecule vibration ................................................................. 89
Yan Wang, Jun Li, Hua Guo, Minghui Yang

How the molecular face and the interaction vary as H atom approach H
2
molecule ............................................................................................................................... 99
Dong-Xia Zhao, Zhong-Zhi Yang

v
vi Contents
State-to-state quantum versus classical dynamics study of the
OH + CO (cid:314) H + CO reaction in full dimensions (J= 0): checking the validity
2
of the quasi-classical trajectory method ........................................................................... 111
Shu Liu, Jun Chen, Bina Fu, Dong H. Zhang

NO adsorption and transformation on the BaO surfaces from density
functional theory calculations ........................................................................................... 121
Nai-Xia Lu, Jing-Cong Tao, Xin Xu

Microwave and infrared spectra of CO–(pH ) , CO–(oD ) , and mixed
2 2 2 2
CO–pH –He trimers ........................................................................................................... 135
2
Xiao-Long Zhang, Hui Li, Robert J. Le Roy,Pierre-Nicholas Roy

Numerical solution of solvent reorganization energy and its application
in electron transfer reaction .............................................................................................. 149
Ting-Jun Bi, Mei-Jun Ming, Hai-Sheng Ren,Jian-Yi Ma, Xiang-Yuan Li

Adsorption of water molecules on sodium chloride trimer ............................................ 155
Cheng-Wen Liu, Gao-Lei Hou, Wei-Jun Zheng,Yi Qin Gao

Thermal decomposition of FOX-7 studied by ab initio molecular
dynamics simulations ......................................................................................................... 165
Yang Liu, Feng Li, Huai Sun

Hemibond complexes between H S and free radicals (F, Cl, Br, and OH) .................. 177
2
Benjamin Alday, Ryan Johnson, Jun Li, Hua Guo

DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic
properties for solar cells .................................................................................................... 183
Mingjun Sun, Zexing Cao

First-principles investigations on the anisotropic charge transport in
4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl single crystal ............................... 191
Lili Lin, Xin Li, Guangjun Tian, Hua Geng, Zhigang Shuai, Yi Luo

Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen
in the viability of binuclear complexes toward dissociation reactions .......................... 201
Xiaoli Gong, Liyao Zhu, Jing Yang, Xiumin Gao, Yaoming Xie, R. Bruce King
Theor Chem Acc (2014) 133:1581
DOI 10.1007/s00214-014-1581-7
I NTRODUCTION
A tribute to Guosen Yan
Hua Guo · Daiqian Xie · Weitao Yang
Published online: 15 October 2014
© Springer-Verlag Berlin Heidelberg 2014
Professor Guosen Yan was born in 1930 in Nanchong, P rofessor Yan is a pioneer in Theoretical Chemistry in
Sichuan Province, China. He graduated in 1951 from China. He was one of eight original students of Profes-
Chongqing University, majoring in Chemistry, and upon sor Au-chin Tang, a Columbia-trained theoretical chem-
graduation joined the faculty in the same university. In ist, widely considered as the founding father of Theoreti-
1953, he was transferred to Department of Chemistry in cal Chemistry in China. Professor Yan’s research interests
Sichuan University, rising through the ranks and became spanned several areas, including crystal fi eld theory, graph
Associate Professor in 1962 and Full Professor in 1979. He theory, quantum chemistry, and molecular spectroscopy.
served as the President of Sichuan University from 1984 to His major scientifi c contributions include (1) analysis
1989. His leadership helped to secure Sichuan University as of the symmetry and orthogonalization of the rotational
one of the top comprehensive universities in China. Profes- group-point group coupling coeffi cients in ligand fi eld
sor Yan has also served as a director and executive director theory, (2) graph theory for determinant expansions, (3)
of the Chinese Chemical Society and in many other impor- a vibrational self-consistent fi eld/confi guration interac-
tant posts in China, helping to lay a solid foundation for the tion theory, and (4) molecular spectroscopy and potential
ongoing expansion of the Chinese research enterprise. energy surfaces. He has written three books and close to
200 journal articles.
P rofessor Yan has also been a great educator. His lec-
tures were legendary. Whether it is quantum mechanics or
group theory, he presented the materials in his characteristi-
Published as part of the special collection of articles celebrating
the 85th birthday of Professor Guosen Yan. cally meticulous fashion and fi lled the board with perfectly
written derivations and equations, never miswriting or eras-
H. Guo (* )
ing anything. He has educated more than 20 graduate stu-
Department of Chemistry and Chemical Biology , University
dents (see list), many of whom have become accomplished
of New Mexico , Albuquerque , NM 87131 , USA
e-mail: [email protected] scientists in China. His deep understanding of quantum
mechanics and group theory greatly infl uenced his students.
D. Xie
I n addition to being an accomplished scientist, Professor
Institute of Theoretical and Computational Chemistry, Key
Yan also epitomizes a classical Confucius scholar. He read
Laboratory of Mesoscopic Chemistry, School of Chemistry
and Chemical Engineering , Nanjing University , Nanjing 210093 , widely Chinese history, poetry, literature, and philosophy.
China Professor Yan is also an accomplished Chinese calligra-
pher. He has not only infl uenced many researchers through
W. Yang
his scientifi c insights, but also helped many of us to shape
Department of Chemistry , Duke University , Durham , NC 27708 ,
USA our views of science, philosophy, and life.
On this occasion of Professor Yan’s 85th birthday, we
W. Yang
celebrate his accomplishments in science and education in
Key Laboratory of Theoretical Chemistry of Environment,
this Special Collection. The breadth and depth of the work
Ministry of Education, School of Chemistry and Environment ,
South China Normal University , Guangzhou 510006 , China reported here are testaments of the vitality of theoretical
1 3
Reprinted from the journal 11
1581 Page 2 of 6 Theor Chem Acc (2014) 133:1581
and computational chemistry in China, the fruits of the 1 Publications of Professor Guosen Yan
seeds sown by Professor Yan and his contemporaries.
1. G. S. Yan and M. X. Кapaпeтъянц, J . Sichuan U. 4 ,
51–54 (1959).
2. M. X. Кapaпeтъянц and G. S. Yan, J . Sichuan U. 6 ,
65–70 (1959).
3. M. X. Кapaпeтъянц and G. S. Yan, J . Sichuan U. 6 ,
71–76 (1959).
4. M. X. Кapaпeтъянц and G. S. Yan, Zurnal. fi z. Chem.
( russ) 34 , 1647 (1960).
5. M. X. Кapaпeтъянц and G. S. Yan, J . High. Edu.
( russ) 4 , 99 (1960).
6. G. S. Yan and M. X. Кapaпeтъянц, J . Sichuan U. 1 ,
103–106 (1962). Z urnal. fi z. Chem. ( russ) 3 4 , 1647
(1960).
7. M. X. Кapaпeтъянц and G. S. Yan, J . High. Edu.
( russ) 4 , 480 (1961).
8. G. S. Yan and M. X. Кapaпeтъянц, J . Sichuan U. 1 ,
93–103 (1962). Z urnal. fi z. Chem. (r uss ) 37, 2041
(1963).

9. Academic discussion on structural chemistry, A cta
List of students of Professor Guosen Yan
Sci. Nat. U. Jilin. 3 , 79–100 (1964).
Year First name Last name (cid:3)(cid:3)(cid:1117)(cid:7095)(cid:4099)(cid:2621)(cid:3)(cid:3) 10. Academic discussion on structural chemistry, A cta
Sci. Nat. U. Jilin. 1 , 59–70 (1965).
M.S. 1978 Yaoming Xie (cid:3)(cid:3)(cid:16978)(cid:4695)(cid:7230)(cid:3)(cid:3)
11. A. Q. Tang and G. S. Yan, Theoretical Method of the
1981 Kaiqin Lao (cid:3)(cid:3)(cid:2275)(cid:5424)(cid:2324)(cid:3)(cid:3)
Ligand Field Theory, Science Press, Beijing (1979).
Huai Sun (cid:3)(cid:3)(cid:4489)(cid:3)(cid:9246)(cid:3)(cid:3)
12. A. Q. Tang, Y. S. Jiang, G. S. Yan and S. S. Dai,
1982 Daping Cao (cid:3)(cid:3)(cid:7465)(cid:3927)(cid:5283)(cid:3)(cid:3)
Graph Theoretical Molecular Orbitals, Science Press,
Hua Guo (cid:3)(cid:3)(cid:18205)(cid:3)(cid:2430)(cid:3)(cid:3)
Beijing (1986).
Zhi He (cid:3)(cid:3)(cid:1413)(cid:3)(cid:11797)(cid:3)(cid:3)
13. G. S. Yan, Int. J. Quantum. Chem. 14 , 549–550
1983 Gaoqing Yuan (cid:3)(cid:3)(cid:16049)(cid:20744)(cid:9269)(cid:3)(cid:3)
(1980).
Chongde Zheng (cid:3)(cid:3)(cid:18177)(cid:18429)(cid:5607)(cid:3)(cid:3) 14. G. S. Yan, Z. M. Sun, S. X. Xiao and X. F. Zhou, J.
1984 Ruifeng Liu (cid:3)(cid:3)(cid:2120)(cid:10894)(cid:4896)(cid:3)(cid:3) Atom. Mol. Phys. 2 , 68–83 (1985).
Kehe Su (cid:3)(cid:3)(cid:14591)(cid:1915)(cid:2748)(cid:3)(cid:3) 15. H. Sun, A. M. Tian and G. S. Yan, I nt. J. Quantum
Xingquan Xiang (cid:3)(cid:3)(cid:2625)(cid:1956)(cid:1944)(cid:3)(cid:3) Chem. 29 , 1303–1324 (1986).
Xuefeng Zhou (cid:3)(cid:3)(cid:2712)(cid:4502)(cid:4896)(cid:3)(cid:3) 16. W. G. Sun, Y. M. Xie, A. M. Tian and G. S. Yan,
Ph.D. 1987 Jie Yang (cid:3)(cid:3)(cid:7576)(cid:3)(cid:6567)(cid:3)(cid:3) Chem. J. Chinese U. 7 , 448–452 (1986).
1988 Changyuan Tao (cid:3)(cid:3)(cid:19622)(cid:19375)(cid:1907)(cid:3)(cid:3) 17. G. S. Yan, Z. M. Sun, S. X. Xiao and X. F. Zhou,
1989 Guoming Liang (cid:3)(cid:3)(cid:7857)(cid:3373)(cid:7230)(cid:3)(cid:3) Chem. J. Chinese U. 7 , 351–356 (1986).
1990 Zexing Cao (cid:3)(cid:3)(cid:7465)(cid:9005)(cid:7247)(cid:3)(cid:3) 1 8. G . S. Yan, Z. M. Sun, S. X. Xiao, X. F. Zhou and Y.
Huabei Zhang (cid:3)(cid:3)(cid:5456)(cid:2430)(cid:2375)(cid:3)(cid:3) Xue, Acta Phys- C him Sin. 2 , 505–511 (1986).
1991 Junkai Xie (cid:3)(cid:3)(cid:16978)(cid:1995)(cid:8103)(cid:3)(cid:3) 19. K. Q. Lao, A. M. Tian and G. S. Yan, J. Atom. Mol.
1992 Xiangyuan Li (cid:3)(cid:3)(cid:7550)(cid:17041)(cid:17932)(cid:3)(cid:3) Phys. 3 , 189–196 (1986).
Jiande Gu (cid:3)(cid:3)(cid:20142)(cid:5418)(cid:5607)(cid:3)(cid:3) 20. C. D. Zheng, G. S. Yan, Z. M. Sun, A. M. Tian and S.
1993 Hui Xian (cid:3)(cid:3)(cid:1912)(cid:3)(cid:7302)(cid:3)(cid:3) X. Xiao, J. Atom. Mol. Phys. 4 , 501–506 (1987).
1994 Ying Xue (cid:3)(cid:3)(cid:15307)(cid:3)(cid:14625)(cid:3)(cid:3) 21. H. Guo, A. M. Tian and G. S. Yan, J. Mol. Sci. (T heo-
Minghui Yang (cid:3)(cid:3)(cid:7576)(cid:7230)(cid:7302)(cid:3)(cid:3) chem ) 1 49 , 105–109 (1988).
1995 Yi Ren (cid:3)(cid:3)(cid:1323)(cid:3)(cid:16897)(cid:3)(cid:3) 2 2. A . M. Tian, R. F. Liu, Z. M. Sun and G. S. Yan, C hem.
1996 Xuejun Xu (cid:3)(cid:3)(cid:5568)(cid:4502)(cid:1995)(cid:3)(cid:3) J. Chinese U. 8 , 836–837 (1988).
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2 Reprinted from the journal
Theor Chem Acc (2014) 133:1581 Page 3 of 6 1581
23. G. S. Yan, Z. M. Sun, S. X. Xiao and Y. Xue, C hem. J. 48. Z. X. Cao, Z. M. Sun and G. S. Yan, Chem. J. Chinese
Chinese U. 9 , 700–705 (1988). U. 13 , 398–400 (1993).
24. G. Q. Yuan, A. M. Tian, Z. H. Tang and G. S. Yan, J . 49. G. S. Yan, D. Q. Xie and A. M. Tian, J. Phys. Chem.
Atom. Mol. Phys. 5 , 803–810 (1988). 98 , 8870–8875 (1994).
25. A. M. Tian, R. F. Liu, Z. M. Sun, X. F. Zhou and 50. J. Yang, G. M. Liang, A. M. Tian, J. D. Gu and
G. S. Yan, I nt. J. Quantum. Chem. 36, 765–771 (1989). G. S. Yan, Acta Chim. Sinica 52 , 562–566 (1994).
26. C. D. Zheng, G. S. Yan, Z. M. Sun and S. X. Xiao, 51. Z. X. Cao, G. M. Liang, A. M. Tian and G. S. Yan,
Acta Chim. Sinica 47 , 603–608 (1989). Acta Chim. Sinica 52 , 223–227 (1994).
27. A. M. Tian, G. Q. Yuan, Z. H. Tang and G. S. Yan, 52. X. Y. Li, F. C. He, A. M. Tian and G. S. Yan, Chem.
Chem. J. Chinese U. 10 , 826–830 (1989). Onl. 12 , 17–21 (1994).
28. Z. M. Sun, Z. X. Cao and G. S. Yan, Chinese J. Chem. 53. J. Yang, A. M. Tian, G. M. Liang and G. S. Yan,
Phys. 3 , 350–356 (1990). Chem. J. Chinese U. 15 , 249–250 (1994).
29. S. X. Xiao, J. Ji, T. L. Chen, T. C. Cai and G. S. Yan, 54. D. Q. Xie, G. S. Yan and A. M. Tian, C hem. J. Chi-
J. Mol. Struct. ( Theochem) 204 , 33–40 (1990). nese U. 15 , 1220–1221 (1994).
30. Z. R. Li, A. M. Tian and G. S. Yan, J. Sichuan U. ( Nat. 55. J. D. Gu, A. M. Tian and G. S. Yan, Chem. J. Chinese
Sci. Edit.) 28 , 401–402 (1991). U. 15 , 886–890 (1994).
31. Z. M. Sun, Z. X. Cao and G. S. Yan, J . Atom. Mol. 56. J. D. Gu, A. M. Tian and G. S. Yan, Chem. J. Chinese
Phys. 2 , 1859–1864 (1991). U. 15 , 1222–1224 (1994).
32. M. Tian, G. M. Liang and G. S. Yan, Quantum Chem- 57. H. B. Zhang, G. M. Liang, A. M. Tian and G. S. Yan,
istry Computational Methods of Chemical Bonds, Acta Phys- C him Sin. 10 , 360–362 (1994).
Sichuan University Press, Chengdu (1992). 58. Z. X. Cao, A. M. Tian and G. S. Yan, Acta Phys- Chim
33. Z. X. Cao, Z. M. Sun and G. S. Yan, J. Sichuan Sin. 10 , 387–390 (1994).
U. ( Nat. Sci. Edit. ) 29 , 246–253 (1992). 59. H. B. Zhang, A. M. Tian and G. S. Yan, A cta Phys-
34. T. L. Chen, J. Ji, S. X. Xiao, T. Cai and G. S. Yan, Int. Chim Sin. 10 , 481–483 (1994).
J. Quantum. Chem. 44 , 1015–1025 (1992). 60. J. Yang, G. M. Liang, A. M. Tian and G. S. Yan, A cta
35. G. S. Yan, Z. X. Cao, G. Liang and A. M. Tian, J . Mol. Phys -C him Sin. 10 , 367–370 (1994).
Struct. ( Theochem) 282 , 283–286 (1993). 61. J. L. Zhang, Z. X. Cao, J. D. Gu, A. M. Tian and
3 6. A . M. Tian, Z. X. Cao, J. L. Zhang and G. S. Yan, J. G. S. Yan, Acta Phys- Chim Sin. 10 , 396–398 (1994).
Mol. Struct. ( Theochem) 285 , 293–296 (1993). 62. J. Yang, G. M. Liang, A. M. Tian and G. S. Yan, C hi-
37. D. Q. Xie, G. S. Yan, J. K. Xie and A. M. Tian, C hi- nese J. Chem. Phys. 7 , 34–38 (1994).
nese Chem. Lett. 4 , 175–178 (1993). 63. Z. H. Tang, H. P. Zhou, Z. M. Sun, G. S. Yan and
38. J. Yang, G. S. Yan, A. M. Tian, A. Q. Tang and A. M. Tian, C hinese J. Chem. Phys. 7 , 221–226 (1994).
Q. S. Li, C hinese Chem. Lett. 4 , 93–94 (1993). 64. Z. X. Cao, A. M. Tian and G. S. Yan, Chinese J.
39. Z. X. Cao, A. M. Tian and G. S. Yan, Chinese Sci. Chem. Phys. 7 , 437–442 (1994).
Bull. 38 , 233–235 (1993). 65. Z. M. Sun, J. S. Li and G. S. Yan, Chinese J. Chem.
40. Z. X. Cao, G. S. Yan and A. M. Tian, Chem. J. Chi- Phys. 7 , 111–117 (1994).
nese U. 14 , 711–713 (1993). 66. Z. H. Tang, J. S. Chen, Z. M. Sun, Y. Xue, G. S. Yan
41. G. M. Liang, A. M. Tian and G. S. Yan, Chem. J. Chi- and A. M. Tian, J . Sichuan U. ( Nat. Sci. Edit.) 31 ,
nese U. 14 , 1705–1709 (1993). 232–237 (1994).
42. Z. M. Sun, J. S. Li and G. S. Yan, Chem. J. Chinese 6 7. Z . H. Tang, L. C. Li, Z. M. Sun and G. S. Yan, J.
U. 14 , 1560–1564 (1993). Sichuan U. ( Nat. Sci. Edit.) 31 , 364–370 (1994).
43. Z. X. Cao, G. M. Liang, A. M. Tian, G. S. Yan, 68. G. M. Liang, A. M. Tian and G. S. Yan, J . Sichuan U.
A. Q. Tang and S. Q. Li, A cta Phys- Chim Sin. 9 , 770– ( Nat. Sci. Edit.) 3 1 , 238–245 (1994).
775 (1993). 69. Z. H. Tang, J. S. Chen, Z. M. Sun, G. S. Yan and
44. G. M. Liang, J. D. Gu, A. M. Tian and G. S. Yan, A. M. Tian, J . Atom. Mol. Phys. 11 , 232–237 (1994).
J. Sichuan U. ( Nat. Sci. Edit.) 30 , 370–374 (1993). 70. C. Y. Tao, J. L. Luo, Z. R. Li and G. S. Yan, J . Atom.
45. Z. H. Tang, H. P. Zhou, G. S. Yan and A. M. Tian, Mol. Phys. 11 , 360–368 (1994).
J. Sichuan U. ( Nat. Sci. Edit.) 30 , 375–379 (1993). 71. X. Y. Li, F. C. He, A. M. Tian and G. S. Yan, J . Mol.
46. J. Yang, A. M. Tian, G. M. Liang and G. S. Yan, Struct. (T heochem) 342, 181–186 (1995).
J. Sichuan U. ( Nat. Sci. Edit.) 30 , 233–237 (1993). 72. Z. X. Cao, J. L. Zhang, A. M. Tian and G. S. Yan,
47. Z. X. Cao, G. M. Liang, A. M. Tian, G. S. Yan, A. Q. J. Mol. Struct. ( Theochem) 3 33, 191–197 (1995).
Tang and S. Q. Li, C hinese J. Chem. Phys. 5 , 491–498 73. L. X. Zhou, J. L. Zhang, A. M. Tian and G. S. Yan,
(1993). J. Mol. Struct. ( Theochem) 3 58, 173–177 (1995).
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