Statistical anharmonic unimolecular rate constants for the dissociation of fluxional molecules: Application to aluminum clusters

Journal of Chemical Physics

Volumn 105, Issue 17, 1996, Pages 7432-7447

  Peslherbe, Gilles H ^a   Hase, William L ^b  

^a WAYNE STATE UNIVERSITY   (United States)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001576585     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472571     Document Type: Article

References (133)

1. D. J. Wales, Science 271, 925 (1996).
2. K. D. Ball, R. S. Berry, R. E. Kunz, F.-Y. Li, A. Proykova, and D. J. Wales, Science 271, 963 (1996).
3. J. Uppenbrink and D. J. Wales, J. Chem. Phys. 96, 8520 (1992).
4. J. P. K. Doye and D. J. Wales, Science 271, 484 (1996).
5. J. Uppenbrink and D. J. Wales, J. Chem. Phys. 98, 5720 (1993).
6. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics. Experiments and Theory (Oxford University Press, New York, 1996).
7. T. D. Mark, Int. J. Mass Spectrom. Ion Processes 79, l (1987).
8. J. E. Campana, Mass Spectrom. Rev. 6, 395 (1987).
9. J. R. Heath, Y. Liu, S. C. O'Brien, Q.-L. Zhang, R. F. Curl, F. K. Tittel, and R. E. Smalley, J. Chem. Phys. 83, 5520 (1985).
10. P. J. Brucat, L.-S. Zheng, C. L. Pettiette, S. Yang, and R. E. Smalley, J. Chem. Phys. 8-1, 3078 (1986).
11. U. Ray, M. F. Jarrold, J. E. Bower, and J. S. Kraus, J. Chem. Phys. 91, 2912 (1989).
12. S. Wei, W. B. Tzeng and A. W. Castleman, Jr., J. Chem. Phys. 92, 332 (1990).
13. S. Wei, W. B. Tzeng and A. W. Castleman, Jr., J. Chem. Phys. 93, 2506 (1990).
14. S. Wei, K. Kilgore, W. B. Tzeng, and A. W. Castleman, Jr., J. Phys. Chem. 95, 8306 (1991).
15. Z. Shi, V. Ford, S. Wei and A. W. Castleman, Jr., J. Chem. Phys. 99, 8009 (1993).
16. C. Bréchignac, Ph. Cahuzac, J. Leygnier, and J. Weiner, J. Chem. Phys. 90, 1492 (1989).
17. C. Brérchignac, Ph. Cahuzac, J. Leygnier, R. Pflaum, J. Ph. Roux, and J. Weiner, Z. Phys. D 12, 199 (1989).
18. P. C. Engelking, J. Chem. Phys. 87, 936 (1987).
19. P. C. Engelking, J. Chem. Phys. 85, 3103 (1986).
20. C. E. Klots, J. Chem. Phys. 83, 5854 (1985).
21. C. E. Klots, Nature (London) 327, 222 (1987).
22. C. E. Klots, J. Phys. Chem. 92, 5864 (1988).
23. C. E. Klots, Int. J. Mass Spectrom. Ion Processes 100, 457 (1990).
24. C. E. Klots, Z. Phys. D 21, 335 (1991).
25. S. Weerasinghe and F. G. Amar, Z. Phys. D 20, 167 (1991).
26. F. G. Amar and S. Weerasinghe, in Mode Selective Chemistry, edited by J. Jortner et al. (Kluwer Academic, Dordrecht, 1991).
27. S. Weerasinghe and F. G. Amar, J. Chem. Phys. 98, 4967 (1993).
28. A. J. Stace and A. K. Shukla, Chem. Phys. Lett. 85, 157 (1982).
29. A. J. Stace, J. Chem. Phys. 85, 5774 (1986).
30. C. E. Klots, Z. Phys. D 20, 105 (1991).
31. C. E. Klots, J. Chem. Phys. 98, 1110 (1993).
32. G. F. Bertsch, N. Oberhofer, and S. Stringari, Z. Phys. D 20, 123 (1991).
33. C. E. Roman and I. L. Garzon, Z. Phys. D 20, 163 (1991). J
34. D. H. Gross, Rep. Prog. Phys. 53, 605 (1990).
35. R. N. Barnett, U. Landman, and G. Rajagopal, Phys. Rev. Lett. 67, 3058 (1991).
36. J. M. Soler, J. J. Saenz, N. Garcia, and O. Echt, Chem. Phys. Lett. 109, 71 (1984).
37. J. J. Saenz, J. M. Soler, and N. Garcia, Surf. Sci. 156, 121 (1985).
38. R. W. Smith, Z. Phys. D 21, 57 (1991).
39. C. Rey, L. J. Gallego, M. P. Iniguez and J. A. Alonso, Physica B 179,273 (1992).
40. G. H. Peslherbe and W. L. Hase, J. Chem. Phys. 101, 8535 (1994).
41. M. J. Lopez and J. Jellinek, Phys. Rev. A 50, 1445 (1994).
42. R. N. Barnett, U. Landman, A. Nitzan, and G. Rajagopal, J. Chem. Phys. 94, 608 (1991).
43. U. Rothlisberger and W. Andreoni, J. Chem. Phys. 94, 8129 (1991).
44. A. A. Shvartsburg, K. M. Ervin, and J. H. Frederick, J. Chem. Phys. 104, 8458 (1996).
45. A. A. Shvartsburg, J. H. Frederick, and K. M. Ervin, J. Chem. Phys. 104, 8470 (1996).
46. L. G. M. Petiersson, C. W. Bauschlicher, and T. Halicioglu, J. Chem. Phys. 87, 2205 (1987).
47. B. M. Axilrod and E. Teller, J. Chem. Phys. 11, 299 (1943).
48. C. W. Bauschlicher and L. G. M. Pettersson, J. Chem. Phys. 84, 2226 (1986).
49. C. W. Bauschlicher and L. G. M. Pettersson, J. Chem. Phys. 87, 2198 (1987).
50. T. H. Upton, Phys. Rev. Lett. 56, 2168 (1986).
51. T. H. Upton, J. Chem. Phys. 86, 7054 (1987).
52. U. Meier, S. D. Peyerimhoff, and F. Grein, Z. Phys. D 17, 209 (1990).
53. H. Matsuzawa, T. Hanawa, K. Suzuki, and S. Iwata, Bull. Chem. Soc. Jpn. 65, 2578 (1992).
54. K. Raghavachari, Bull. Am. Phys. Soc. 35, 606 (1990).
55. J. Robertson, M. O. Payne, and V. Heine, Europhys. Lett. 15, 301 (1991).
56. H. Partridge and C. W. Bauschlicher, Jr., J. Chem. Phys. 84, 6507 (1986).
57. M. E. McHenry, M. E. Eberhart, R. C. O'Handley, and K. H. Johnson, Phys. Rev. Lett. 56, 81 (1986).
58. J.-Y. Yi, D. J. Oh, J. Bernholc, and R. Car, Chem. Phys. Lett. 174, 461 (1990).
59. H.-P. Cheng, R. S. Berry, and R. L. Whetten, Phys. Rev. B 43, 10647 (1991).
60. R. O. Jones, Phys. Rev. Lett. 67, 224 (1991).
61. U. Rothlisberger, W. Andreoni, and P. Giannozzi, J. Chem. Phys. 96, 1248 (1992).
62. A. Martinez, A. Vela, D. R. Salahub, P. Calaminici, and N. Russo, J. Chem. Phys. 101, 10677 (1994).
63. C. Fredriksson, R. Lazzaroni, J. L. Bredas, A. Ouhlal, and A. Selmani, J. Chem. Phys. 100, 9258 (1994).
64. R. L. Johnston and J. Y. Fang, J. Chem. Phys. 97, 7809 (1992).
65. S. Erkoc, Phys. Status Solidi B 152, 447 (1989).
66. S. Erkoc, Phys. Status Solidi B 161, 211 (1990).
67. S. Erkoc, Z. Phys. D 19, 423 (1991).
68. Z. El-Bayyari and S. Erkoc, Phys. Status Solidi B 170, 103 (1992).
69. W. L. Hase, R. J. Duchovic, X. Hu, K. Lim, D.-H. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, H. Wang, and R. J. Wolf, QCPE (submitted).
70. VENUS is an enhanced version of MERCURY; W. L. Hase, QCPE 3, 453 (1983).
71. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, the Art of Scientific Computing, 2nd ed. (Cambridge University, Cambridge, 1992).
72. M. R. Hoare and J. Mclnnes, J. Chem. Soc. Faraday Trans. 61, 12 (1976).
73. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 11227 (1993).
74. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9659 (1995).
75. P. A. Braier, R. S. Berry, and D. J. Wales, J. Chem. Phys. 93, 8745 (1990).
76. J. P. K. Doye and D. J. Wales, J. Chem. Soc. Faraday Trans. 88, 3295 (1992).
77. M. A. Miller and D. J. Wales, Mol. Phys. (in press).
78. :77 P. Labastie and R. L. Whetten, Phys. Rev. Lett. 65, 1567 (1990).
79. C. Bichara, J.-P. Gaspard, and J.-C. Mathieu, J. Chem. Phys. 89, 4339 (1988).
80. The canonical energy distributions may also be determined by Monte Carlo methods: e.g., R. Poteau, F. Spiegelman, and P. Labastie, Z. Phys. D 30, 57 (1994).
81. S. Nosé, Mol. Phys. 52, 255 (1984).
82. S. Nosé, J. Chem. Phys. 81, 511 (1984).
83. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
84. J. Jellinek, J. Phys. Chem. 92, 3163 (1988).
85. C. Accary, M.Sc. thesis, Wayne State University, 1994.
86. W. Forst, Chem. Rev. 71, 339 (1971).
87. W. L. Hase, J. Chem. Ed. 60, 379 (1983).
88. J. M. Haile, Molecular Dynamics Simulations: Elementary Methods (Wiley, New York, 1992), pp. 340-343.
89. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford J University Press, New York, 1989), p. 40.
90. S. C. Farantos, J. N. Murrell, and J. C. Hajduk, Chem. Phys. 68, 109 (1982).
91. Y. A. Shreider, in The Monte Carlo Method: The Method of Statistical Trials, edited by Y. A. Shreider (Pergamon, Oxford, 1966).
92. W. P. Reinhardt, M. Watanabe, and R. Waterland, in Proceedings of the International Conference on Classical Dynamics in Atomic and Molecular Physics, Brioni, Yugoslavia, 1988, edited by T. Grozdanov, P. Grujic, and P. Krstic (World Scientific, Singapore, 1988).
93. W. P. Reinhard!, J. Mol. Struct. 223, 157 (1990).
94. P. Hertz, Ann. Phys. (Leipzig) 33, 537 (1910).
95. D. A. McQuarrie, Statistical Thermodynamics (University Science, Mill Valley, 1973).
96. M. Watanabe and W. P. Reinhardt, Phys. Rev. Lett. 65, 3301 (1990).
97. J. D. Doll and L. E. Myers, J. Chem. Phys. 71, 2880 (1979).
98. S. J. Klippenstein and R. A. Marcus, J. Chem. Phys. 87, 3410 (1987).
99. K. S. Pitzer and W. D. Gwinn, J. Chem. Phys. 10, 428 (1942).
100. W. L. Hase, in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar (Plenum, New York, 1981), and references therein.
101. A. D. Isaacson and D. G. Truhlar, J. Chem. Phys. 75, 4090 (1981).
102. A. D. Isaacson, D. G. Truhlar, K. Scanlon, and J. Overend, J. Chem. Phys. 75, 3017 (1981).
103. M. Berblinger and C. Schlier, J. Chem. Phys. 96, 6834 (1992).
104. D. C. Tardy, B. S. Rabinovitch, and G. Z. Whitten, J. Chem. Phys. 48, 1427 (1965).
105. D. L. Bunker, Meth. Comput. Phys. 10, 287 (1971), and references therein.
106. G. H. Peslherbe and W. L. Hase, J. Chem. Phys. 104, 9445 (1996).
107. D. L. Bunker, J. Chem. Phys. 40, 1946 (1964).
108. D. L. Bunker and M. Pattengill, J. Chem. Phys. 48, 772 (1968).
109. X. Hu, W. L. Hase, and T. Pirraglia, J. Comput. Chem. 12, 1014 (1992), and references therein.
110. C. E. Klots, J. Phys. Chem. 75, 1526 (1971).
111. C. E. Klots, Z. Naturforsch. Teil A 27, 553 (1972).
112. J. C. Light, Discuss. Faraday Soc. 44, 14 (1967).
113. P. Pechukas and J. C. Light, J. Chem. Phys. 42, 3281 (1965).
114. E. Nikitin, Theor. Exp. Chem. 1, 83 (1965).
115. W. J. Chesnavich and M. T. Bowers, in Gas Phase Ion Chemistry, edited by M. T. Bowers (Academic, New York, 1979).
116. W. J. Chesnavich and M. T. Bowers, J. Chem. Phys. 66, 2306 (1977).
117. G. H. Peslherbe, Ph.D. dissertation thesis, Wayne State University, 1995.
118. G. H. Peslherbe and W. L. Hase (in preparation).
119. In a very detailed calculation, the statistical factor would be energy dependent. This is because the minima sampled by the reactant and by the transition state are energy dependent and, since the symmetries of the minima are different, the effective statistical factors are energy dependent. The energy dependence of the effective symmetry has been pointed out previously in calculations of thermodynamic properties of clusters; see Ref. 73.
120. W. L. Hase, Acc. Chem. Res. 16, 258 (1983).
121. . L. Hase and D. M. Wardlaw, in Bimolecular Collisions, edited by M. N. R. Ashfold and J. E. Baggot (Royal Society of Chemistry, London, 1989).
122. D. M. Wardlaw and R. A. Marcus, Adv. Chem. Phys. 70, 231 (1988).
123. K. Fukui, Acc. Chem. Res. 14, 363 (1981).
124. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).
125. D. L. Bunker, Theory of Elementary Gas Reaction Rates (Pergamon, London, 1966).
126. D. L. Bunker and W. L. Hase, J. Chem. Phys. 59, 4621 (1973).
127. W. L. Hase, in Dynamics of Molecular Collisions B, edited by W. H. Miller (Plenum, New York, 1976), and references therein.
128. W. L. Hase and D. Buckowski, Chem. Phys. Lett. 74, 284 (1980).
129. W. A. Saunders, Phys. Rev. Lett. 64, 3046 (1990).
130. L. Lian and P. B. Armentrout, J. Chem. Phys. 96, 7542 (1992).
131. X. Hu, Ph.D. dissertation thesis, Wayne State University, 1991.
132. X. Hu and W. L. Hase, J. Chem. Phys. 95, 8073 (1991).
133. G. H. Peslherbe, H. Wang, and W. L. Hase, J. Chem. Phys. 102, 567.6 (1995).