Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory

Chemical Physics Letters

Volumn 391, Issue 4-6, 2004, Pages 354-360

  Wang, Manhui ^a,b   Bian, Wensheng ^a  

^a INSTITUTE OF CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ISOTOPE;

ARTICLE; CALCULATION; CHEMICAL REACTION; ENERGY; EXPERIMENT; KINETICS; MATERIAL STATE; MEASUREMENT; PHASE TRANSITION; QUANTUM MECHANICS; THEORY; VALIDATION PROCESS;

EID: 2942547859     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.05.033     Document Type: Article

References (35)

1. Wheeler A., Topley B., Eyring H. J. Chem. Phys. 4:1936;178
2. Sato S. J. Chem. Phys. 23:1955;2465
3. Stern M.J., Persky A., Klein F.S. J. Chem. Phys. 58:1973;5697
4. Schwenke D.W., Tucker S.C., Steckler R., Brown F.B., Lynch G.C., Truhlar D.G., Garrett B.C. J. Chem. Phys. 90:1989;3110
5. Allison T.C., Lynch G.C., Truhlar D.G., Gordon M.S. J. Phys. Chem. 100:1996;13 575
6. Bian W., Werner H.-J. J. Chem. Phys. 112:2000;220
7. Alagia M., Balucani N., Cartechini L., Casavecchia P., van Kleef E.H., Volpi G.G., Aoiz F.J., Bañares L., Schwenke D.W., Allison T., Mielke S.L., Truhlar D.G. Science. 273:1996;1519
8. Mielke S.L., Allison T.C., Truhlar D.G., Schwenke D.W. J. Phys. Chem. 100:1996;13 588
9. Wang H., Thompson W.H., Miller W.H. J. Chem. Phys. 107:1997;7194
10. Manthe U., Bian W., Werner H.J. Chem. Phys. Lett. 313:1999;647
11. Skouteris D., Manolopoulos D.E., Bian W., J Werner H., Lai L., Liu K. Science. 286:1999;1713
12. Skouteris D., Werner H.J., Aoiz F.J., Banares L., Castillo J.F., Menendez M., Balucani N., Cartechini L., Casavecchia P. J. Chem. Phys. 114:2001;10 662
13. Yang B., Yin H., Han K., Zhang J.Z.H. J. Phys. Chem. A. 104:2000;10 517
14. Balucani N., Cartechini L., Casavecchia P., Volpi G., Aoiz F., Banares L., Menendez M., Bian W., Werner H.J. Chem. Phys. Lett. 328:2000;500
15. Aoiz F.J., Banares L., Castillo J.F., Menendez M., Skouteris D., Werner H.J. J. Chem. Phys. 115:2001;2074
16. Shen C., Wu T., Ju G., Bian W. Chem. Phys. 272:2001;61
17. Alexander M.H., Capecchi G., Werner H.-J. Science. 296:2002;715
18. Dong F., Lee S.-H., Liu K. J. Chem. Phys. 115:2001;1197
19. Thompson D.L., Suzukawa H.H., Raff L.M. J. Chem. Phys. 62:1975;4727
20. Bauer W., Rusin L.Y., Toennies J.P. J. Chem. Phys. 68:1978;4490
21. Endo H., Glass G.P. Chem. Phys. Lett. 44:1976;180
22. Heidner III R.F., Bott J.F. J. Chem. Phys. 64:1976;2267
23. Miller J.C., Gordon R.J. J. Chem. Phys. 76:1982;5167
24. Miller J.C., Gordon R.J. J. Chem. Phys. 79:1983;1252
25. Truhlar D.G., Issacson A.D., Garrett B.C. Baer M. Theory of Chemical Reaction Dynamics. 1985;65 CRC Press, Boca Raton, FL
26. Liu Y.-P., Lu D.-H., Gonzalez-Lafont A., Truhlar D.G., Garrett B.C. J. Am. Chem. Soc. 115:1993;7806
27. Corchado J., et al. POLYRATE - version 9.1. 2002;University of Minnesota, Minneapolis, MN
28. Taatjes C.A. Chem. Phys. Lett. 306:1999;33
29. Adusei G.Y., Fontijn A. J. Phys. Chem. 97:1993;1409
30. Westenberg A.A., de Haas N. J. Chem. Phys. 48:1968;4405
31. Lee J.H., Michael J.V., Payne W.A. J. Chem. Soc., Faraday Trans. 1. 73:1977;1530
32. Miller J.C., Gordon R.J. J. Chem. Phys. 75:1981;5305
33. Kita D., Stedman D.H. J. Chem. Soc., Faraday Trans. 2. 78:1982;1249
34. Kumaran S.S., Lim K.P., Michael J.V. J. Chem. Phys. 101:1994;9487
35. Peterson K.A., Dunning T.H. Jr. J. Phys. Chem. 101:1997;6280