Reaction-path dynamics calculations of the NEb + O(3P) hydrogen abstraction reaction

Journal of Physical Chemistry A

Volumn 104, Issue 32, 2000, Pages 7537-7544

  Espinosa Garcia J ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR VIBRATIONS; OXYGEN; POTENTIAL ENERGY; RATE CONSTANTS; THERMAL EFFECTS;

ARRHENIUS PLOT; HYDROGEN ABSTRACTION REACTION; MOLECULAR ORBITAL THEORY; REACTION PATH DYNAMICS; VARIATIONAL TRANSITION STATE THEORY;

MOLECULAR DYNAMICS;

EID: 0034238135     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000908b     Document Type: Article

References (61)

1. Song, Y. H.; Blair, D. W.; Simiuski, V. J.; Bartok, W. Eighteenth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1981; p 53.
2. Fenimore, C. P.; Jones, G. W. J. Phys. Chem. 1961, 65, 298.
3. Avramenko, L. I.; Kolesnikova, R. V.; Kuzntsova, N. L. liv. Akad. Nauk. SSSR, Ser. Kliim. 1962, 983.
4. Wong, E. L.; Potter, A. E. J. Client. Phys. 1963, 39, 2211.
5. Aganesyan, K. T.; Nalbandyan, A. B. Dokl.Akad. Nauk. SSSR 1965, 160, 62.
6. Wong, E. L.; Potter, A. E. J. Chem. Phys. 1965, 43, 3371.
7. Albers, E. A.; Hoyermann, K.; Wagner, H. G.; Wolfram, J. 12th Symp. (Int.) Combust. 1969, 313.
8. Kurylo, M. J.; Hollinden, G. A.; LeFevre, H. F.; Timmons, R. B. J. Chem. Phys. 1969, 51, 4497.
9. Kirschner, K.; Mergele, N.; Schmidt, C. Chem.-Ing.-Tech. 1974, 46, 661.
10. Lalo, C.; Vermiel, C. J. Chim. Phys. Phys. Chim. Biol. 1980, 77, 131.
11. Perry, R. A. Chem. Phys. Lett. 1984, 706, 223.
12. Baulch, D. L.; Campbell, I. M.; Hainsworth, R. J. Chem. Soc., Faraday Trans. 1984, 80, 2525.
13. Fujii, N.; Sato, H.; Fujimoto, S.; Hiyama, H. Bull. Chem. Soc. Jpn. 1984, 57, 271.
14. Salimian, S.; Hanson, R. K.; Kruger, C. H. Int. J. Chem. Kinet. 1984, 16, 725.
15. Fujii, N.; Chita, K.; Uchida, S.; Hiyama, H. Chem. Phys. Lett. 1986, 127, 141.
16. Hanson, R. K.; Salimian, S. In Combustion Chemistry; Gardiner, W. C., Ed.; Springer-Verlag: New York, 1985; Chapter 6, p 361.
17. Cohen, N. Int. J. Chem. Kinet. 1987, 19, 319.
18. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 439.
19. Baldridge, K. M.; Gordon, M. S.; Sleekier, R.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 5107.
20. Doubleday, C.; Mclver, J. W.; Page, M. J. Phys. Chem. 1988, 92, 4367.
21. Garret, B. C.; Koszykowski, M. L.; Melius, C. F.; Page, M. J. Phys. Chem. 1990, 94, 7095.
22. Isaacson, A. D.; Wang, L.; Scheiner, S. J. Phys. Chem. 1993, 97, 1765.
23. Espinosa-Garcfa, J.; Corchado, J. C. J. Chem. Phys. 1994, 101, 1333.
24. Espinosa-Garcfa, J.; Corchado, J. C. J. Chem. Phys. 1994, 101, 8700.
25. Corchado, J. C.; Espinosa-Garcfa, J. J. Chem. Phys. 1996, 105, 3152.
26. Espinosa-Garcfa, J.; Corchado, J. C.; Truhlar, D. G. J. Am. Chem. Soc. 1997, 119, 9891.
27. Villa, J.; Gonzalez-Lafont, A.; Lluch, J. M.; Corchado, J. C.; Espinosa-Garcfa, J. J. Chem. Phys. 1997, 101, 7266.
28. Espinosa-Garcfa, J.; Coitino, E. L.; Gonzalez-Lafont, A.; Lluch, J. M. J. Phys. Chem. 1998, 702, 10715.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, N. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Ciolowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Pemg, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, V.; Replogle, E. S.; Gompers, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Siewart, J. J. P.; HeadGordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
30. Moller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
31. Hariharan, P. C.; Pople, J. A. Tlieor. Chim. Acta 1973, 28, 213.
32. Bartlett, R. J. J. Phys. Client. 1989, 93, 1697.
33. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
34. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 95, 11623.
35. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
36. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
37. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem., Quantum Chem. Symp. 1989, 23, 199.
38. Lee, T. J.; Rice, J. E.; Scuseria, G. E.; Schaefer, H. F. Theor. Chim. Acta 1989, 75, 81.
39. Roberto-Neto, O.; Machado, F. B. C.; Truhlar, D. G. J. Chem. Phys. 1999, 111, 10046.
40. Kobayashi, Y.; Kamiya, M.; Hirao, K. Chem. Phys. Lett. 2000, 319, 695.
41. Truong, T. N.; Truhlar, D. G. J. Chem. Phys. 1990, 93, 1761.
42. Isaacson, A. D.; Truhlar, D. G. J. Chem. Phys. 1982, 76, 1380.
43. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
44. Morokuma, K.; Kato, S. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum Publishing: New York, 1981; p 243.
45. Kraka, E.; Dunning, T. H. In Advances in Molecular Electronic Structure Theory; JAI: New York, 1990; Vol. l, p 129.
46. Garrett, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1979, 101, 4534.
47. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In The Theory of Chemical Reactions; Baer, M., Ed.; Chemical Rubber: Boca Raton, FL, 1985; Vol. 4.
48. Chuang, Y. Y.; Corchado, J. C; Fast, P. L.; Villa, J.; Coitino, E. L.; Hu, W. P.; Liu, Y. P.; Lynch, G. C.; Nguyen, K.; Jackells, C. F.; Gu, M. Z.; Rossi, L; Clayton, S.; Melissas, V.; Steckler, R.; Garrett, B. C.; Isaacson, 'A. D.; Truhlar, D. G. POLYRATE, Version 8.4; University of Minnesota, Minneapolis, MN, 1999.
49. Jackels, C. F.; Gu, Z.; Truhlar, D. G. J. Chem. Phys. 1995, 702, 3188.
50. Chuang, Y. Y.; Truhlar, D. G. J. Phys. Chem. 1997, 101, 3808.
51. Natanson, G. A.; Garrett, B. C.; Truong, T. N.; Joseph, T.; Truhlar, D. G. J. Chem. Phys. 1991, 94, 7875.
52. Espinosa-Garcia, J.; Corchado, J. C. J. Phys. Chem. 1996, 700, 16561.
53. Corchado, J. C.; Espinosa-Garcia, J. J. Chem. Phys. 1997, 706, 4013.
54. Lu, D. H.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y. P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, G. C.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 77, 235.
55. Truong, T. N.; Lu, D.-h.; Lynch, G. C.; Liu, Y. P.; Melissas, V. S.; Stewart, J. J.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; GonzalezLafont, A.; Rai, S. N.; Hancock, G. C.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1993, 75, 43.
56. JANAF Thermochemical Tables, 3rd ed.; Chase, M. W., Davies, C. A., Downey, J. R., Frurip, D. J., McDonald, R. A., Syverud, A. N., Eds.; National Standard Reference Data Series 14; National Bureau of Standards: Washington, DC, 1985.
57. Espinosa-Garcia, J.; Corchado, J. C.; Fernandez, J.; Marquez, A. Chem. Phys. Lett. 1995, 233, 220.
58. DeFrees, D. J.; Hehre, W. J.; Mclver, R. T.; McDaniel, D. H. J. Phys. Chem. 1979, 83, 232.
59. Carson, A. S.; Laye, P. G.; Yurekli, M. J. Chem. Thennodyii. 1977, 9, 827.
60. Bondi, D. K.; Connor, J. N. L.; Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1983, 78, 5981.
61. Chuang, Y. Y.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. 1999, 703, 1140.