Unimolecular dissociation of NO2. I. Classical trajectory and statistical calculations on a global potential energy surface

Journal of Chemical Physics

Volumn 111, Issue 2, 1999, Pages 619-632

  Grebenshchikov, S Yu ^a   Beck, C ^a   Flothman H ^a   Schinke, R ^a   Kato, S ^b  

^a MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0003263969     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479342     Document Type: Article

References (90)

1. K. J. Laidler, Theories of Chemical Reaction Rates (McGraw-Hill, New York, 1969).
2. Unimolecular dissociation has been the focus of two conferences in recent years. The proceedings have been published in Faraday Discuss. 102, pp. 1-485 (1995) and Ber. Bunsenges. Phys. Chem. 101 (1996), pp. 311-625.
3. Unimolecular dissociation has been the focus of two conferences in recent years. The proceedings have been published in Faraday Discuss. 102, pp. 1-485 (1995) and Ber. Bunsenges. Phys. Chem. 101 (1996), pp. 311-625.
4. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics (Oxford University Press, Oxford, 1996).
5. D. M. Wardlaw and R. A. Marcus, Adv. Chem. Phys. 70, 231 (1988).
6. J. Troe, in State-Selected and State-to-State Ion-Molecule Reaction Dynamics, Part 2: Theory, edited by M. Bear and C. Y. Ng (Wiley, New York, 1992).
7. S. A. Reid and H. Reisler, J. Phys. Chem. 100, 474 (1996).
8. W. H. Green, Jr., C. B. Moore, and W. F. Polik, Annu. Rev. Phys. Chem. 43, 591 (1992).
9. J. D. Tobiason, J. R. Dunlop, and E. A. Rohlfing, J. Chem. Phys. 103, 1448 (1995).
10. J. D. Tobiason, J. R. Dunlop, and E. A. Rohlfing, Chem. Phys. Lett. 235, 268 (1995).
11. C. Stöck, X. Li, H.-M. Keller, R. Schinke, and F. Temps, J. Chem. Phys. 106, 5333 (1997).
12. B. Abel, H. H. Hamann, and V. Lange, Faraday Discuss. 102, 147 (1995).
13. A. Geers, J. Kappert, F. Temps, and J. W. Wiebrecht, J. Chem. Phys. 99, 2271 (1993).
14. S. Dertinger, A. Geers, J. Kappert, F. Temps, and J. Wiebrecht, Faraday Discuss. 102, 31 (1995).
15. R. J. Barnes and A. Sinha, J. Chem. Phys. 107, 3730 (1997).
16. J. T. Petty, J. A. Harrison, and C. B. Moore, J. Phys. Chem. 97, 11194 (1993).
17. S. K. Kim, E. R. Lovejoy, and C. B. Moore, J. Chem. Phys. 102, 3202 (1995).
18. M. R. Wedlock, R. Jost, and T. R. Rizzo, J. Chem. Phys. 107, 10344 (1997).
19. R. J. Barnes, G. Dutton, and A. Sinha, J. Phys. Chem. 101, 8374 (1997).
20. R. Schinke, C. Beck, S. Yu. Grebenshchikov, and H.-M. Keller, Ber. Bunsenges. Phys. Chem. 102 (1998), pp. 673-1011.
21. Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York, 1996).
22. J. Chem. Soc., Faraday Trans. 93 (1997). Special issue on the quantum theory of chemical reactions.
23. H.-M. Keller, H. Flöthmann, A. J. Dobbyn, R. Schinke, H.-J. Werner, C. Bauer, and P. Rosmus, J. Chem. Phys. 105, 4983 (1996).
24. H.-M. Keller, T. Schröder, M. Stumpf, C. Stöck, F. Temps, R. Schinke, H.-J. Werner, C. Bauer, and P. Rosmus, J. Chem. Phys. 106, 5359 (1997).
25. V. A. Mandelshtam and H. S. Taylor, J. Chem. Soc., Faraday Trans. 93, 847 (1997).
26. E. M. Goldfield, S. K. Gray, and G. S. Schatz, J. Chem. Phys. 102, 8807 (1995).
27. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 103, 11074 (1995).
28. B. Kendrick and R. T. Pack, Chem. Phys. Lett. 235, 291 (1995).
29. B. Kendrick and R. T. Pack, J. Chem. Phys. 104, 7502 (1996).
30. A. J. Dobbyn, M. Stumpf, H.-M. Keller, and R. Schinke, J. Chem. Phys. 103, 9947 (1995).
31. A. J. Dobbyn, M. Stumpf, H.-M. Keller, and R. Schinke, J. Chem. Phys. 104, 8357 (1996).
32. S. I. Ionov, H. F. Davis, K. Mikhaylichenko, L. Valkachovic, R. A. Beaudet, and C. Wittig, J. Chem. Phys. 101, 4809 (1994).
33. P. T. Knepp, A. C. Terentis, and S. H. Kable, J. Chem. Phys. 103, 194 (1995).
34. R. Jost, J. Nygard, A. Pasinski, and A. Delon, J. Chem. Phys. 105, 1287 (1996).
35. A. Delon and R. Jost, J. Chem. Phys. 95, 5686 (1991).
36. R. Georges, A. Delon, F. Bylicki, R. Jost, A. Campargue, A. Charvat, M. Chenevier, and F. Stoeckel, Chem. Phys. 190, 207 (1995).
37. A. Delon, R. Georges, and R. Jost, J. Chem. Phys. 103, 7740 (1995).
38. R. Georges, A. Delon, and R. Jost, J. Chem. Phys. 103, 1732 (1995).
39. S. I. Ionov, G. A. Bruckner, C. Jaques, Y. Chen, and C. Wittig, J. Chem. Phys. 99, 3420 (1993).
40. H. Gaedtke, H. Hippler, and J. Troe, Chem. Phys. Lett. 16, 177 (1972).
41. J. Miyawaki, T. Tsuchizawa, K. Yamanouchi, and S. Tsuchiya, Chem. Phys. Lett. 165, 168 (1990).
42. S. J. Klippenstein and T. Radivoyevitch, J. Chem. Phys. 99, 3644 (1993).
43. U. Robra, H. Zacharias, and K. Welge, Z. Phys. D 16, 175 (1990).
44. M. Hunter, S. A. Reid, D. C. Robie, and H. Reisler, J. Chem. Phys. 99, 1093 (1993).
45. J. Miyawaki, K. Yamanouchi, and S. Tsuchiya, J. Chem. Phys. 99, 254 (1993).
46. S. A. Reid, D. C. Robie, and H. Reisler, J. Chem. Phys. 100, 4256 (1994).
47. J. A. Harrison, X. Yang, M. Rösslein, P. Felder, and J. R. Huber, J. Phys. Chem. 98, 12260 (1994).
48. L. B. Harding, H. Stark, J. Troe, and V. G. Ushakov, Phys. Chem. Chem. Phys. 1, 63 (1999).
49. M. Quack and J. Troe, Ber. Bunsenges. Phys. Chem. 83, 3462 (1985).
50. D. M. Wardllaw and R. A. Marcus, J. Chem. Phys. 83, 3462 (1985)
51. H. Katagiri and S. Kato, J. Chem. Phys. 99, 8805 (1993).
52. K. K. Lehmann and S. L. Coy, J. Chem. Phys. 83, 3290 (1985).
53. S. L. Coy, K. K. Lehmann, and F. C. DeLucia, J. Chem, Phys. 85, 4297 (1986).
54. G. Hirsch, R. J. Buenker, and C. Petrongolo, Mol. Phys. 70, 835 (1990).
55. G. Hirsch, R. J. Buenker, and C. Petrongolo, Mol. Phys. 73, 1085 (1991).
56. G. Hirsch, R. J. Buenker, and C. Petrongolo, Mol. Phys. 76, 1261 (1992).
57. E. Leonardi, C. Petrongolo, V. Keshari, G. Hirsch, and R. J. Buenker, Mol. Phys. 82, 553 (1994).
58. E. Leonardi, C. Petrongolo, G. Hirsch, and R. J. Buenker, J. Chem. Phys. 105, 20 (1996).
59. R. F. Salzgeber, V. Mandelshtam, Ch. Schlier, and H. S. Taylor, J. Chem. Phys. 109, 937 (1998).
60. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
61. See AIP Document No. E-PAPS:EJCPSA6-111-014925 for the full description of the fitting procedure, the final analytical expression for the PES and the numerical coefficients in it. EPAPS document files may be retrieved free of charge from AIP's FTP server (http://www.AIP.org/ pubservs/paps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax 516-576-2223.
62. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
63. M. D. Olman and C. D. Hause, J. Mol. Spectrosc. 26, 241 (1968).
64. In a recent study (see Ref. 66) it was shown that the agreement between classical and quantum densities can be affected by the long-range electrostatic interactions between the dissociation products. However, these interactions are not fully taken into account in our PES, so that we expect the classical approximation to work well.
65. S. Yu. Grebenshchikov, R. Schinke and V. A. Mandelshtam (unpublished).
66. A. Delon, S. Heilliette, and R. Jost, Chem. Phys. 238, 465 (1998).
67. S. Yu. Grebenshchikov, A. Delon, R. Schinke, and R. Jost (unpublished). (1999).
68. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipies in Fortran: The Art of Scientific Computing (Cambridge University Press, Cambridge, 1994).
69. D. L. Bunker and W. L. Hase, J. Chem. Phys. 59, 4673 (1973).
70. W. L. Hase, in Modern Theoretical Chemistry, Dynamics of Molecular Collisions, Part B, edited by W. H. Miller (Plenum, New York, 1976).
71. R. A. Marcus, W. L. Hase, and K. N. Swamy, J. Phys. Chem. 88, 6717 (1984).
72. D. Shen and H. O. Pritchard, Int. J. Chem. Kinet. 26, 729 (1994).
73. D. V. Shalashilin and D. L. Thompson, J. Chem. Phys. 107, 6204 (1997).
74. E. M. nez-Nunez and S. A. Vazquez, J. Chem. Phys. 109, 8907 (1998).
75. B. V. Chirikov, Phys. Rep. 52, 264 (1979).
76. G. Benettin, L. Galgani, and J. M. Strelcyn, Phys. Rev. A 14, 2338 (1977).
77. G. Benettin, C. Froeschle, and J. P. Scheidecker, Phys. Rev. A 19, 2454 (1979).
78. S. C. Farantos and J. N. Murrell, Chem. Phys. 55, 205 (1981).
79. H. Wang and W. L. Hase, Int. J. Mass Spectrom. Ion Processes 167/168, 573 (1997).
80. K. Briggs, Phys. Lett. A 151, 27 (1990).
81. R. Brown, P. Bryant, and H. D. I. Abarbanel, Phys. Rev. A 43, 2787 (1991).
82. †) (see Ref. 66).
83. D. E. Makarov and H. Metiu, J. Phys. Chem. 107, 7787 (1984).
84. J. C. Keck, Adv. Chem. Phys. 13, 85 (1967).
85. P. Pechukas, in Ref. 69.
86. J. M. Gomez Llorente and E. Pollak, Annu. Rev. Phys. Chem. 43, 91 (1992).
87. S. K. Gray, S. A. Rice, and M. J. Davis, J. Phys. Chem. 90, 3470 (1986).
88. M. J. Davis, J. Chem. Phys, 83, 1016 (1985).
89. T. Kato, J. Chem. Phys. 108, 6611 (1998).
90. T. Uzer, Phys. Rep. 199, 73 (1991).