Theoretical study of the reaction CH(X2Π) + NO(X2Π). I. Determination of some reaction paths in the lowest triplet potential energy surface

Journal of Physical Chemistry A

Volumn 101, Issue 34, 1997, Pages 6077-6091

  Marchand, N ^a   Jimeno, P ^a   Rayez, J C ^a   Liotard, D ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; INTERFACIAL ENERGY; NITROGEN OXIDES;

TRIPLET POTENTIAL ENERGY SURFACE;

REACTION KINETICS;

EID: 0031208799     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970203i     Document Type: Article

References (69)

1. Lanier, W. S.; Mulholland, J. A.; Beard, J. T. 21st Symposuim (International) on Combustion; The Combustion Institute, 1988; p 1171.
2. Chen, S. L.; McCarthy, J. M.; Heap, M. P.; Seeker, W. R.; Pershing, D. W. 21st Symposuim (International) on Combustion; The Combustion Institute, 1988; p 1159.
3. Miller, J. A.; Bowman, C. T. Prog. Energy Combust. Sci. 1989, 15, 287.
4. Butler, J. E.; Fleming, J. W.; Goss, L. P.; Lin, M. C. Chem. Phys. 1981, 56, 355.
5. Wagal, S. S.; Carrington, T.; Filseth, S. V.; Sadowski, C. M. Chem. Phys. 1982, 69, 61.
6. Berman, M. R.; Fleming, J. W.; Harvey, A. B.; Lin, M. C. 19th Symposuim (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1982; p 73.
7. Lichtin, D.; Berman, M. R.; Lin, M. C. Chem. Phys. Lett. 1984, 108, 18.
8. Dean, A. M.; Hanson, R. K.; Bowman, C. T. J. Phys. Chem. 1991, 95, 3180.
9. Okada, S.; Yamasaki, K.; Matsui, H.; Saito, K.; Okada, K. Bull. Chem. Soc. Jpn. 1993, 66, 1004.
10. Bocherel, P.; Herbert, L. B.; Rowe, B.; Sims, I.; Smith, I.; Travers, D. J. Phys. Chem. 1996, 100, 3063.
11. Rieu, N-Q.; Henkel, C.; Jackson, J. M.; Mauersberger, R. Astron. Astrophys. 1991, 241, L33.
12. Lindqvist, M.; Sandqvist, Aa.; Winnberg, A.; Johansson, L. E. B.; Nyman, L.-Å. Astron. Astrophys. Suppl. Ser. 1995, 113, 257.
13. Lambrecht, R. K.; Hershberger, J. F. J. Phys. Chem. 1994, 98, 8406.
14. Bozzelli, J. W.; Dean, A. M. Combustion Chemistry, 2nd ed.; 1994.
15. (a) Kassel, L. S. J. Phys. Chem. 1928, 32, 1065.
16. (b) Marcus, R. A.; Rice, O. K. J. Phys. Colloid. Chem. 1951, 55, 894.
17. Takezaki, M.; Ohoyama, H.; Kasai, T.; Kuwata, K. Laser Chem. 1994, 15, 113.
18. Poppinger, D.; Radom, L.; Pople, J. A. J. Am. Chem. Soc. 1977, 99, 7806.
19. Yokoyama, K.; Takane, S.; Fueno, T. Bull. Chem. Soc. Jpn. 1991, 64, 2230.
20. East, A. L. L.; Johnson, C. S.; Allen, W. D. J. Chem. Phys. 1993, 98, 2.
21. Pinnavaia, N.; Branley, M. J.; Su, M.; Green, W. H.; Handy, N. C. Mol. Phys. 1993, 78 (2), 319.
22. Mebel, A. M.; Luna, A. M.; Lin, C.; Morokuma, K. J. Chem. Phys. 1996, 105, 15, 6439.
23. (a) Groother, H. H., Ed. Multichannel Reactions and Kinetic Modelling of Combustion Processes. Proceeding and the Human Capital Mobility Meeting, October 1995 and September 1996.
24. (b) Rowe, B., Ed. Structure and Reactivity of Molecular Ions. Proceedings of the Human Capital Mobility Meeting, May 1996.
25. (a) Bergeat, A.; Loison, J. C.; Daugey, N.; Dorthe G. Chem. Phys., in press.
26. (b) Marchand, N.; Rayez, J. C.; Stoecklin, T. Manuscript in preparation.
27. (a) Varandas, A. J. C. Mol. Phys. 1984, 53, 1303.
28. (b) Varandas, A. J. C. J. Mol. Struct. (THEOCHEM) 1985, 120, 401.
29. (c) Varandas, A. J. C. Adv. Chem. Phys. 1988, 74, 255.
30. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
31. (a) AMPAC 6.0, Semichem: Shawnee, KS.
32. (b) Liotard, D. A. Int. J. Quantum. Chem. 1992, 44, 723.
33. Rossi, I.; Truhlar, D. G. Chem. Phys. Lett. 1995, 233, 231.
34. (a) Epstein, P. S. Phys. Rev. 1926, 28, 695.
35. (b) Nesbet, R. K. Proc. R. Soc. (London) 1955, A230, 312.
36. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 618.
37. (a) Broyden, C. G. J. Inst. Math. Appl 1970, 6, 222.
38. (b) Shanno, D. F. J. Opt. Theory Appl. 1985, 46, 87.
39. (c) Shanno, D. F. Math. Comput. 1970, 24, 647.
40. (d) Fletcher, R. Comput. J. 1970, 13, 317.
41. (e) Goldfarb, D. Math. Comput. 1970, 24, 23.
42. (a) Simons, J.; Banerjee, A.; Adams, N.; Shepard, R. J. Phys. Chem. 1985, 89, 52.
43. (b) Baker, J. J. Comput. Chem. 1986, 7, 385.
44. (c) Culot, P.; Dive, G.; Nguyen, V. H. Theor. Chim. Acta 1992, 82, 189.
45. Liotard, D. A.; Perrot, J. P. In Numerical Methods in the study of Critical Phenomena; Spinger-Verlag: Berlin, 1981; p 213.
46. Bockisch, F.; Liotard, D.; Rayez, J. C.; Duguay, B. Int. J. Quantum. Chem. 1992, 44, 619.
47. However, nonzero minima of the cost function, corresponding to inflection points, can also be encountered on the PES.
48. Fukui, K. J. Phys. Chem. 1970, 74, 4161.
49. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 2.
50. (a) Andersson, K.; Malmqvist, P. A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
51. (b) Andersson, K.; Malmqvist, P. A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
52. Dunning, T. H.; Hay, J. P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; pp 1-28.
53. Wahl, A. C.; Das, G. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum, New York, 1977; Vol. 3 (Methods of Electronic Structure Theory).
54. (a) Brown, F. B.; Truhlar, D. G. Chem. Phys. Lett. 1985, 117, 307.
55. (b) Varandas, A. J. C. J. Chem. Phys. 1989, 90, 4379.
56. Andersson, K.; Roos, B. O. Int. J. Quantum Chem. 1993, 96, 591.
57. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Kellö, V.; Lindh, R.; Malmqvist, P.-Å.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS-3; University of Lund: Lund, Sweden, 1994.
58. (a) Miller, W. H. J. Chem. Phys. 1976, 65, 6.
59. (b) Mozurkewich, M.; Benson, S. W. J. Phys. Chem. 1984, 88, 6429.
60. Pau, C.-F.; Hehre, W. J. J. Phys. Chem. 1982, 86, 321
61. Chre, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Table, 3rd edition, J. Phys. Chem. Ref. Data 1985, 14.
62. Bruna, P. J. Chem. Phys. 1980, 49, 39.
63. Bowman, J. M.; Bittman, J. S.; Handing, L. B. J. Chem. Phys. 1982, 85 (2), 911.
64. (a) Ingamells, V. E.; Handy, N. C. Chem. Phys. Lett. 1996, 248, 373.
65. (b) Chong, D. P.; Hu, C.-H.; Duffy, P. Chem. Phys. Lett. 1996, 249, 491.
66. (c) Pulfer, M.; Hu, C.-H.; Chong, D. P. Chem. Phys. 1997, 216, 91.
67. (d) Hu, C-H.; Chong, D. P. Chem. Phys. 1997, 216, 99.
68. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609.
69. Tsuzuki, S.; Uchimaru, T.; Tanabe, K Chem. Phys. Lett. 1995, 246, 9.