Unimolecular and bimolecular calculations for HN2

Journal of Physical Chemistry A

Volumn 109, Issue 10, 2005, Pages 2356-2363

  Caridade, P J S B ^a   Rodrigues, S P J ^a   Sousa, F ^a   Varandas, A J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; ELECTRON RESONANCE; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; REACTION KINETICS;

BIOMOLECULAR REACTIONS; DOUBLE MANY-BODY EXPANSION (DMBE); EQUILIBRIUM CONSTANTS; VIBRATIONAL STATES;

HYDROGEN INORGANIC COMPOUNDS;

EID: 15944364111     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045102g     Document Type: Article

References (60)

1. Miller, J. A.; Branch, M. C.; Kee, R. J. Combust. Flame 1981, 81, 43.
2. Miller, J. A.; Bowman, C. G. Prog. Energy Combust. Sci. 1989, 15, 287.
3. Bozzelli, J. W.; Dean, A. M. Int. J. Chem. Kinet. 1995, 27, 1097.
4. Hayhurst, A. N.; Hutchinson, E. M. Combust. Flame 1998, 114, 274.
5. Hugues, K. J.; Tomlin, A. S.; Hampartsoumian, E.; Zsély, I. G.; vári, M. U.; Turányi, T.; Clague, A. R.; Pilling, M. J. Combust. Flame 2001, 124, 573.
6. Tomeczek, J.; Gradoń, B. Combust. Flame 1998, 133, 311.
7. Hwang, D.; Mebel, A. M. J. Phys. Chem. A 2003, 107, 2865.
8. Selgren, S. F.; McLughlin, P. W.; Gellene, G. I. J. Chem. Phys. 1989, 90, 1624.
9. Walch, S. P.; Duchovic, R. J.; Rohlfing, C. M. J. Chem. Phys. 1989, 90, 3230.
10. Koizumi, H.; Schatz, G. C.; Walch, S. P. J. Chem. Phys. 1991, 95, 4130.
11. Poveda, L. A.; Varandas, A. J. C. J. Phys. Chem. 2003, 107, 7923.
12. Miller, J. A.; Glarborg, P. Int. J. Chem. Kinet. 1999, 31, 757.
13. Konnov, A. A.; De Ruyck, J. Combust. Sci. Technol. 2001, 168, 1.
14. Konnov, A. A.; De Ruyck, J. Combust. Flame 2001, 124, 106.
15. Dean, A. M. Proceedings of the International Conference on the Foundations of Molecular Modeling and Simulation (FOMMS); AIChE Symposium Series 97; American Institute of Chemical Engineers: New York, 2001; p 84.
16. Miller, J. A.; Branch, M. C.; McLean, W. J.; Chandler, D. W.; Smooke, M. D.; Klee, R. J. Proceedings of the Combustion Institute, Vol. 20; The Combustion Institute: Pittsburgh, 1985; p 673.
17. Kaskan, W. E.; Hughes, D. E. Combust. Flame 1973, 20, 381.
18. Skreiberg, O.; Kilpinen, P.; Glarborg, P. Combust. Flame 2004, 136, 501.
19. Catoire, L.; Luche, J.; Dupré, G.; Paillard, C. Shock Waves 2001, 11, 97.
20. Hack, W.; Wagner, H. G.; Zaspypkin, A. Ber. Bunsen-Ges. Phys. Chem. 1994, 98, 156.
21. Westley, F. Table of recommended rate constants for chemical reactions occuring in combustion; NBS: Washington, DC, 1980; NSRDS-NBS 67.
22. Varandas, A. J. C. Adv. Chem. Phys. 1988, 74, 255.
23. Varandas, A. J. C. In Lecture Notes in Chemistry; Laganá, A., Riganelli. A., Eds.; Springer. Berlin, 2000; Vol. 75, p 33.
24. Varandas, A. J. C. In Conical Intersections: Electronic Structure, Dynamics and Spectroscopy; Yarkony, D., Köppel, H., Domcke, W., Eds.; World Scientific Publishing: Singapore, 2004; Chapter 5.
25. Murrell, J. N.; Carter, S.; Farantos, S. C.; Huxley, P.; Varandas, A. J. C. Molecular Potential Energy Functions; Wiley: Chichester, 1984.
26. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
27. Kendall, R.; Dunning, T., Jr.; Harrison, R. J. Chem. Phys. 1992, 96, 6769.
28. Varandas, A. J. C. J. Chem. Phys. 1989, 90, 4379.
29. Varandas, A. J. C. Chem. Phys. Lett. 1987, 138, 455.
30. Bunker, D. L. Methods Comput. Phys. 1971, 10, 287.
31. Porter, R. N.; Raff, L. M. In Modern Theoretical Chemistry, Dynamics of Molecular Collisions, part B, vol. 11: Miller, W., Ed.; Plenum: New York, 1976; p 1.
32. Peslherbe, G. H.; Wang, H.; Hase, W. L. Adv. Chem. Phys. 1999, 105, 171.
33. Rodrigues, S. P. J.; Varandas, A. J. C. J. Phys. Chem. A 2003, 107, 5369.
34. Caridade, P. J. S. B.; Varandas, A. J. C. J. Phys. Chem. A 2004, 108, 3556.
35. Leroy, R. J. LEVEL 7.5, A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasi-bound Levels; Chemical Physics Research Report cp-655, University of Waterloo, 2002.
36. Varandas, A. J. C.; Silva, J. D. J. Chem. Soc., Faraday Trans. 1992, 88, 941.
37. Hase, W. L.; Duchovic, R. J.; Hu, X.; Komomik, A.; Lim, K. F.; Lu, D.-H.; Peslherbe, G. H.; Swamy, K. N.; van de Linde, S. R.; Varandas, A. J. C.; Wang, H.; Wolf, R. J. VENUS96. QCPE Bull. 1996, 16, 43.
38. Press, W. H.; Teukolski, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran: the An of Scientific Computing; Cambridge University Press: New York, 1992.
39. Smith, G. P.; Golden, D. M.; Frenklach, M.; Moriarty, N. W.; Eiteneer, B.; Goldenberg, M.; Bowman, C. T.; Hanson, R. K.; Song, S.; Gardiner, W. C., Jr.; Lissianski, V. V.; Qin, Z., http://www.me.berkeley.edu/gri_mech.
40. Hazi, A. U.; Taylor, H. S. Phys. Rev. A 1970, 1, 1109.
41. Mandelshtam, V. A.; Ravuri, T. R.; Taylor, H. S. Phys. Rev. A 1993, 48, 818.
42. Mandelshtam, V. A.; Taylor, H. S.; Ryaboy, V.; Moiseyev, N. Phys. Rev. A 1994, 50, 2764.
43. Salzgeber, R. F.; Manthe, U.; Weiss, T.; Schlier, C. Chem. Phys. Lett. 1996, 249, 237.
44. Jolicard, G.; Austin, E. J. Chem. Phys. 1986, 103, 295.
45. Jolicard, G.; Leforestier, C.; Austin, E. J. J. Chem. Phys. 1988, 95, 1026.
46. Tennyson, J.; Henderson, J. R.; Fulton, N. G. Comput. Phys. Commun. 1995, 86, 175.
47. Ryaboy. V.; Moiseyev, N.; Mandelshtam, V. A.; Taylor, H. S. J. Chem. Phys. 1994, 101, 5677.
48. Bludský, O.; Jensen, P. Mol. Phys. 1997, 91, 653.
49. Kraemer, W. P.; Spirco, V.; Bludský, O. Chem. Phys. 2002, 276, 225.
50. Skokov, S.; Bowman, J. M.; Mandelshtam, V. A. Phys. Chem. Chem. Phys. 1999, 1, 1279.
51. Mussa, H. Y.; Tennyson, J. Chem. Phys. Lett. 2002, 366, 449.
52. Nenhauser, D.; Baer, M. J. Chem. Phys. 1989, 90, 4351.
53. Vibók, A.; Balint-Kurti, G. G. J. Phys. Chem. 1992, 96, 8712.
54. Li, G.; Guo. H. Chem. Phys. Lett. 2001, 347, 443.
55. Miller, W. H. J. Phys. Chem. 1988, 92, 4261.
56. Hase, W. L.; Cho, S.; Lu, D.; Swamy, K. N. Chem. Phys. 1989, 139, 1.
57. Bowman, J. M. J. Phys. Chem. A 1998, 102, 3006.
58. Roberts, R. E.; Bernstein, R. B.; Curtis, C. F. J. Chem. Phys. 1969, 50, 5163.
59. Kendrick, B. K.; Pack, R. Chem. Phys. Lett. 1995, 235, 291.
60. Guo, Y.; Thompson, D. L. J. Chem. Phys. 2003, 118, 3096.