Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations

Journal of Physical Chemistry A

Volumn 108, Issue 41, 2004, Pages 8966-8972

  Kerkeni, Boutheïna ^a   Clary, David C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ETHANE; HYDROGEN; ISOTOPES; METHANE; OPTIMIZATION; POTENTIAL ENERGY; RATE CONSTANTS; REACTION KINETICS;

ISOTOPIC REACTIONS; KINETIC ISOTOPE EFFECTS (KIE); QUANTUM SCATTERING; QUANTUM-BASED PROCEDURE;

QUANTUM THEORY;

EID: 7044271167     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp048440q     Document Type: Article

References (55)

1. Althorpe, S. C.; Clary, D. C. Annu. Rev. Phys. Chem. 2003, 54, 493.
2. Hu, W.-P.; Rossi, I.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. A 1997, 101, 6911.
3. Zhao, F.; Ghezzo-Schöneich, E.; Aced, G.; Hong, J.; Milby, T.; Schöneich, C. J. Biol. Chem. 1997, 272, 9019.
4. Kerkeni, B.; Clary, D. C. J. Chem. Phys. 2004, 120, 2308.
5. Kerkeni, B.; Clary, D. C. J. Chem. Phys., in press.
6. Aronowitz, D.; Naegeli, D. W.; Glassman, I. J. Phys. Chem. 1977, 81, 2555.
7. Jones, D.; Morgan, P. A.; Purnell, J. H. J. Chem. Soc., Faraday. Trans. 1 1977, 73, 1311.
8. Kurylo, M. J.; Hollinden, G. A.; Timmons, R. B. J. Chem. Phys. 1970, 52, 1773.
9. Shaw, R. J. Phys. Chem. Ref. Data 1978, 7, 1179.
10. Sepehrad, A.; Marshall, R. M.; Purnell, J. H. J Chem. Soc., Faraday Trans. 1 1979, 75, 835.
11. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, Th. ; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
12. Sutherland, J. W.; Su, M.-C.; Michael, J. V. Int. J. Chem. Kinet. 2001, 33, 669.
13. Azatyan, V. V.; Filippov, S. B. Dokl. Phys. Chem. (Engl. Transl.) 1969, 184, 49.
14. Lede, J.; Villermaux, J. Can. J. Chem. 1978, 56, 392.
15. Reference deleted in proof.
16. Jones, W. E.; Ma, J. L. Can. J. Chem. 1986, 64, 2192.
17. Bryukov, M. G.; Slagle, I. R.; Knyazev, V. D. J. Phys. Chem. A 2001, 105, 6900.
18. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, Th. ; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 27, 411.
19. Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
20. Camilleri, P.; Marshall, R. M.; Purnell, J. H. J. Chem. Soc., Faraday Trans. 1 1974, 70, 1434.
21. Aders, W. K.; Wagner, H. Gg. Z. Phys. Chem. 1971, 74, 224.
22. Aders, W. K. Reactions of H-Atoms with Alcohols; Weinberg, F., Ed.; Combustion Institute, European Symposium; Academic Press: London 1973; Vol. 1, p 19.
23. Meagher, J. F.; Kim, P.; Lee, J. H.; Timmons, R. B. J. Phys. Chem. 1974, 78, 2650.
24. Westbrook, C. K.; Dryer, F. L. Combust. Sci. Technol. 1979, 20, 125.
25. Hoyermann, K.; Sievert, R.; Wagner, H. Gg. Ber. Bunsen-Ges. Phys. Chem. 1981, 85, 149.
26. Vandooren, J.; Van Tiggelen, P. J. Experimental Investigation of Methanol Oxidation in Flames: Mechanisms and Rate Constants of Elementary Steps; Combustion Institute: Pittsburgh, PA, 1981; Vol. 18, p 473.
27. Warnatz, J. Rate Coefficients in the C/H/O System Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York 1984; p 197.
28. Spindler, K.; Wagner, H. Gg. Ber. Bunsen-Ges. Phys. Chem. 1982, 86, 2.
29. Cribb, P. H.; Dove, J. E.; Yamazaki, S. Combust. Flame. 1992, 88, 169.
30. Li, S. C.; Williams, F. A. Symp. (Int.) Combust., [Proc.] 1996, 26, 1017.
31. Dóbé, S.; Bérces, T.; Turányi, T.; Márta, F.; Grussdorf, J.; Temps, F.; Wagner, H. Gg. J. Phys. Chem. 1996, 100, 19864.
32. Lendvay, G.; Bérces, T.; Márta, F. J. Phys. Chem. 1997, 101, 1588.
33. Jodkowski, J. T.; Rayez, M.-T.; Rayez, J.-C. J. Phys. Chem. 1999, 103, 3750.
34. Schmatz, S.; Clary, D. C. J. Chem. Phys. 1998, 109, 8200.
35. Pack, R. T. Chem. Phys. Lett. 1984, 108, 333.
36. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
37. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
38. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
39. Watts, J. D.; Bartlett, R. J. Int. J. Quantum Chem. 1993, S27, 51.
40. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
41. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
42. Gill P. E.; Murray, W. SIAM J. Numer. Anal. 1978, 15, 977.
43. Muckerman, J. T. Chem. Phys. Lett. 1990, 173, 200.
44. Light, J. C.; Walker, R. B. J. Chem. Phys. 1976, 65, 4272.
45. Clary, D. C. Phys. Chem. Chem. Phys. 1999, 1, 1173.
46. Bowman, J. M. Adv. Chem. Phys. 1985, 61, 115.
47. Bowman, J. M. Reaction and Molecular Dynamics; Springer: New York, 2000.
48. Pu, J.; Truhlar, D. G. J. Chem. Phys. 2003, 117, 10675.
49. Pu, J.; Truhlar, D. G. J. Chem. Phys. 2002, 116, 1468.
50. Lawrence, R. H.; Firestone, R. F. J. Am. Chem. Soc. 1966, 88, 4564.
51. Klein, R.; McNesby, J. R.; Scheer, M. D.; Schoen, L. J. J. Chem. Phys. 1959, 30, 58.
52. Schatz, G. C.; Wagner, A. F.; Dunning, T. H., Jr. J. Phys. Chem. 1984, 88, 221.
53. Espinosa-García, J. J. Chem. Phys. 2002, 116, 10664.
54. Sutherland, J. W.; Su, M.-C.; Michael, J. V. J. Chem. Kinet. 2001, 33, 669.
55. Shaw, R. J. Phy. Chem. Ref. Data 1978, 7, 1179.