Ab initio studies on hydrogen-transfer tunneling for Cl + HCl abstraction hydrogen reaction

International Journal of Quantum Chemistry

Volumn 57, Issue 1, 1996, Pages 95-104

  Bu, Yuxiang ^a   Cao, Zhaohua ^a   Song, Xinyu ^a  

^a QUFU NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002502144     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)57:1<95::AID-QUA11>3.0.CO;2-7     Document Type: Article

References (28)

1. V. N. Kondratiev, Rate Constants of Gas Phase Reactions (Nauka, Moscow, 1970).
2. P. G. Hipes and A. Kuppermann, J. Phys. Chem. 90, 3630 (1986).
3. M. M. Kreevoy, D. Ostovic, D. G. Truhlar, and B. C. Garrett, J. Phys. Chem. 90, 3766 (1986).
4. B. C. Garrett, D. G. Truhlar, A. F. Wagner, and T. H. Dunning, Jr., J. Chem. Phys. 78, 4400 (1893).
5. D. K. Bondi, J. N. L. Conner, B. C. Garrett, and D. G. Truhlar, J. Chem. Phys. 78, 5981 (1893).
6. B. C. Garrett, N. Abusalbi, D. J. Kouri, and D. G. Truhlar, J. Chem. Phys. 83, 2252 (1985).
7. E. D. Sprague and F. Williams, J. Am. Chem. Soc. 93, 787 (1971).
8. R. J. LeRoy, E. D. Sprague, and F. Williams, J. Phys. Chem. 76, 546 (1972).
9. R. L. Hudson, M. Shiotani, and F. Williams, Chem. Phys. Lett. 48, 193 (1976).
10. V. A. Benderskii, P. G. Philippov, Yu. I. Dakhnovskii, and A. A. Ovchinnikov, Chem. Phys. 67, 301 (1982).
11. L. I. Trakhtenberg, V. L. Klochikhin, and S. Ya. Pshezhetsky, Chem. Phys. 69, 121 (1982).
12. R. P. Bell, The Tunnel Effect in Chemistry (Chapman and Hall, New York, 1980).
13. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in The Theory of Chemistry Reaction Dynamics, M. Bear, Ed. (Chemical Rubber Co. Boca Raton, FL, 1985), Vol. IV, p. 92.
14. A. Kuppermann, J. A. Kaye, and J. P. Dwyer, Chem. Phys. Lett. 74, 257 (1980).
15. G. Hauke, J. Manz, and J. Romelt, J. Chem. Phys. 73, 5040 (1980).
16. J. Manz and J. Romelt, Chem. Phys. Lett. 76, 337 (1980).
17. J. A. Kaye and A. Kuppermann, Chem. Phys. Lett. 77, 573 (1981).
18. P. V. Coveney, M. S. Child, and J. Romelt, Chem. Phys. Lett. 120, 349 (1985).
19. N. Abusalbi, D. J. Kouri, V. Lopez, V. K. Babamov, and R. A. Marcus, Chem. Phys. Lett. 103, 458 (1984).
20. F. T. Wall and Wm. Glockler, J. Chem. Phys. 5, 314 (1937).
21. G. C. Schatz, B. Amaee, and J. N. L. Conner, J. Phys. Chem. 92, 3190 (1988).
22. D. K. Bondi, J. N. L. Conner, J. Manz, and J. Romelt, Mol. Phys. 50, 467 (1983).
23. S. M. Colwell and R. D. Amos, MICROMOL 5, An Ab Initio Quantum Chemistry Package for Microcomputers (Department of Theoretical Chemistry, Cambridge University, Cambridge, 1988).
24. R. D. Amos, CADPAC, The Cambridge Analytic Derivatives Package, Publication CCP1/84/4 (Science and Engineering Research Council, Daresbury Laboratory, Daresbury, Warrington, 1984).
25. J. O'M. Bockris and S. U. M. Khan, Quantum Electrochemistry (Plenum Press, New York, 1979).
26. D. Park, Introduction to Quantum Theory (McGraw-Hill, New York, 1974).
27. T. Holstein, Ann. Phys. (N.Y.) 8, 342 (1959).
28. S. U. M. Khan, P. Wright, and J. O'M. Bockris, Electrokhim 13, 914 (1977).