The reaction of nitrogen atoms with methyl radicals: Are spin-forbidden channels important?

Journal of Physical Chemistry A

Volumn 110, Issue 37, 2006, Pages 10912-10920

  Cimas, Alvaro ^a   Largo, Antonio ^a  

^a UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL KINETIC STUDY; HYDROGEN CYANIDE; METHYL RADICALS; RATE COEFFICIENTS;

COMPUTATION THEORY; NITROGEN; POTENTIAL ENERGY; RATE CONSTANTS; REACTION KINETICS;

FREE RADICALS;

EID: 33749634630     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0634959     Document Type: Article

References (54)

1. Yung, Y. L.; Allen, M.; Pinto, J. P. Astrophys. J. Suppl Ser. Phys 1984, 55, 465.
2. Ldlouch, E.; Romani, P. N.; Rosenqvist, J. Icarus 1994, 108, 112.
3. Wayne, R. P. Chemistry of Atmospheres; Oxford University Press: Oxford, 1991.
4. Nejad, L. A. M.; Millar, T. J. Mon. Not. R. Astron. Soc. 1988, 230, 79.
5. Glarborg, P.; Miller, J. A.; Kee, R. J. Combust. Flame 1986, 65, 177.
6. Safrany, D. R. Prog. React. Kinet. 1971, 6, 1.
7. Stief, L. J.; Marston, F. L.; Nava, D. F.; Payne, W. A.; Nesbitt, F. L. Chem. Phys. Lett. 1988, 147, 570.
8. Marston, G.; Nesbitt, F. L.; Nava, D. F.; Payne, W. A.; Stief, L. J. J. Phys. Chem. 1989, 93, 5769.
9. Marston, G.; Nesbitt, F. L.; Stief, L. J. J. Chem. Phys. 1989, 91, 3483.
10. Stief, L. J.; Nesbitt, F. L.; Payne, W. A. J. Chem. Phys. 1995, 102, 5309.
11. Gonzalez, C.; Schlegel, H. B. J. Am. Chem. Soc. 1992, 114, 9118.
12. Sadygov, R. G.; Yarkony, D. R. . Chem. Phys. 1997, 107, 4994.
13. Hadjebar, I.; Achour, M. N.; Boucekkine, A.; Berthier, G. Chem. Phys. 2001, 264, 153.
14. Menendez, B.; Rayon, V. M.; Sordo, J. A,; Cimas, A.; Barrientos, C.; Largo, A. J. Phys. Chem. A 2001, 105, 9917.
15. Cimas, A.; Aschi, M.; Barrientos, C.; Rayon, V. M.; Sordo, J. A.; Largo, A. Chem. Phys. Lett. 2003, 374, 594.
16. Cimas, A.; Rayon, V. M.; Aschi, M.; Barrientos, C.; Sordo, J. A.; Largo, A. J. Phys. Chem. A 2005, 109, 6540.
17. Cimas, A.; Rayon, V. M.; Aschi, M.; Barrientos, C.; Sordo, J. A.; Largo, A. J. Chem. Phys. 2005, 123, 114312.
18. Cimas, A.; Rayon, V. M.; Aschi, M.; Barrientos, C.; Sordo, J. A.; Largo, A. Int. J. Mass Spectrom.. 2006, 249, 451.
19. Cimas, A.; Rayon, V. M.; Barrientos, C.; Aschi, M.; Sordo, J. A.; Largo, A. Chem. Phys. Lett. 2006, 422, 276.
20. Hehre, W. J.; Radom, L.; Schleyer, P.v. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiley. New York, 1986.
21. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, Germany, 2000.
22. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
23. Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
25. Dunning, T. H., Jr. J. Phys. Chem. A 2000, 104, 9062.
26. Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530.
27. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
28. Bartlett, R. J., Stanton, J. F., Reviews in Computational Chemistry; VCH: New York, 1994; Vol. 5.
29. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
30. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1990, 94, 5523.
31. Frisch, M. J.; et al. Gaussian 98; Gaussian Inc.: Pittsburgh, PA, 1998.
32. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics Theory and Experiments; Oxford University Press: Oxford, 1996.
33. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 1593.
34. Hu, X.; Hase, W. L. J. Chem. Phys. 1991, 95, 8073.
35. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
36. Baboul, A. G.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
37. Robinson, P. J.; Holbrook, K. A. Unimolecular Reactions; Wiley: New York, 1972.
38. Forst, W. Theory of Unimolecular Reactions; Academic: New York, 1973.
39. Miller, W. H. J. Am. Chem. Soc. 1979, 101, 6810.
40. Salem, L. Electrons in Chemical Reactions; Wiley: New York, 1982.
41. Lorquet, J. C.; Leyh-Nihant, B. J. Phys. Chem. 1988, 92, 4778.
42. Lorquet, J. C. In The Structure, Energetics and Dynamics of Organic Ions; Baer, T., Ng, C. Y., Powis, I., Eds.; Wiley: New York, 1996.
43. Yarkony, D. R. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995.
44. Harvey, J. N. In Computational Organometallic Chemistry; Cundari, T. N., Ed.; Marcel Dekker Inc., New York, 2001; p 291.
45. Schwarz, H. Int. J. Mass Spectrom. 2004, 237, 75 and references therein.
46. Bearpark, M. J.; Robb, M. A.; Schlegel, H. B. Chem. Phys. Lett. 1994, 223, 26
47. Faradadzel, A.; Dupuis, M. J. Comput. Chem. 1991, 12, 276.
48. Koga, N.; Morokuma, K. Chem. Phys. Lett. 1985, 119, 371.
49. Harvey, J. N.; Aschi, M.; Schwarz, H.; Koch, W. Theor. Chem. Acc. 1998, 99, 95.
50. Aschi, M.; Harvey, J. N. Phys. Chem. Chem. Phys. 1999, 1, 5555.
51. S. Koseki, M. W.Schmidt, M. S. Gordon J. Phys. Chem. 1992, 96, 10768.
52. Delos, J. B.; Thorson, W. R. Phys. Rev. A 1972, 6, 728.
53. Delos, J. B. J. Chem. Phys. 1973, 59, 2365.
54. Pilling, M. J. Annu. Rev. Phys. Chem. 1996, 47, 81.