Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on, a graphite surface via an eley-rideal mechanism

Journal of Physical Chemistry A

Volumn 105, Issue 11, 2001, Pages 2173-2182

  Meijer, Anthony J H M ^a   Farebrother, Adam J ^a   Clary, David C ^a   Fisher, Andrew J ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ELEY-RIDEAL MECHANISM;

DEGREES OF FREEDOM (MECHANICS); DESORPTION; GRAPHITE; HYDROGEN; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM THEORY;

SURFACE REACTIONS;

EID: 0035932691     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003839+     Document Type: Article

References (82)

1. Rettner, C. T.; Michelsen, H. A.; Auerbach, D. J. J. Chem. Phys. 1995, 102, 4625.
2. Rettner, C. T.; Auerbach, D. J.; Tully, J. C.; Kleyn, A. W. J. Phys. Chem. 1996, 100, 13021.
3. Hou, H.; Goulding, S. J.; Rettner, C. T.; Wodtke, A. M.; Auerbach, D. J. Science 1997, 277, 80.
4. Hodgson, A.; Moryl, J.; Traversaro, P.; Zhao, H. Nature 1992, 356, 501.
5. Darling, G. R.; Holloway, S. Faraday Discuss. 1998, 110, 253.
6. Dai, J.; Light, J. C. J. Chem. Phys. 1998, 108, 7816.
7. Kroes, G.-J.; Baerends, E.-J.; Mowrey, R. C. Phys. Rev. Lett. 1997, 78, 3583.
8. Kroes, G.-J. Prog. Surf. Sci. 1999, 60, 1, and references therein.
9. Kroes, G.-J.; Baerends, E.-J.; Mowrey, R. C. J. Chem. Phys. 1997, 107, 3309.
10. Munn, N. S.; Clary, D. C. J. Chem. Phys. 1996, 105, 5258.
11. Kay, M.; Darling, G. R.; Holloway, S. J. Chem. Phys. 1998, 108, 4614.
12. Gross, A.; Wilke, S.; Scheffler, M. Phys. Rev. Lett. 1995, 75, 2718.
13. Persson, M.; Jackson, B. J. Chem. Phys. 1995, 102, 1078.
14. Jackson, B.; Persson, M. J. Chem. Phys. 1995, 103, 6257.
15. Caratzoulas, S.; Jackson, B.; Persson, M. J. Chem. Phys. 1997, 107, 6420.
16. Kalyanaraman, C.; Lemoine, D.; Jackson, B. Phys. Chem. Chem. Phys. 1999, 1, 1351.
17. Shalashilin, D. V.; Jackson, B. J. Chem. Phys. 1998, 109, 2856.
18. Shalashilin, D. V.; Jackson, B.; Persson. M. J. Chem. Phys. 1999, 110, 11038.
19. Kratzer, P. J. Chem. Phys. 1997, 106, 6752.
20. Dai, J.; Light, J. C. J. Chem. Phys. 1999, 110, 6511.
21. Weinberg, W. H. Acc. Chem. Res. 1996, 29, 479.
22. Burch, R.; Shestov, A. A.; Sullivan, J. A. J. Catal. 1999, 188, 69.
23. Kolovos-Vellianitis, D.; Kammler, T.; Küppers, J. Surf. Sci. 2000, 454-456, 316.
24. Okada, M.; Moritani, K.; Nakamura, M.; Kasai, T.; Murata, Y. Chem. Phys. Lett. 2000, 323, 586.
25. Eley, D. D.; Rideal, E. K. Nature 1940, 146, 401.
26. Böttcher, A.; Niehus, H.; Schwegmann, S.; Over, H.; Ertl, G. J. Phys. Chem. B 1997, 101, 11185.
27. Böttcher, A.; Niehus, H. Phys. Rev. B 1999, 60, 14396.
28. Mitchell, W. J.; Xie, J.; Jachimowski, T. A.; Weinberg, W. H. J. Am. Chem. Soc. 1995, 117, 2606.
29. Xie, J.; Mitchell, W. J.; Lyons, K. J.; Weinberg, W. H. J. Chem. Phys. 1994, 101, 9195.
30. Paraeix, P.; Bréchignac, P. Astron. Astrophys. 1998, 334, 363.
31. Farebrother, A. J.; Meijer, A. J. H. M.; Clary, D. C.; Fisher, A. J. Chem. Phys. Lett. 2000, 319, 303.
32. Could, R. J.; Salpeter, E. E. Astrophys. J. 1963, 138, 393.
33. Hollenbach, D.; Salpeter, E. E. Astrophys. J. 1971, 163, 155.
34. Duley, W. W.; Williams, D. A. Interstellar Chemistry; Academic Press: London, U.K., 1984.
35. Barlow, M. J.; Silk, J. Astrophys. J. 1976, 207, 131.
36. van der Hulst, H. C. Rec. Astron. Obs. 1949, XI(II).
37. Hoppe, P.; Zinner, E. J. Geophys. Res. Space Res. 2000, 105, 10371.
38. Bernatowicz, T. J.; Cowsik, R.; Gibbons, P. C.; Lodders, K.; Fegley, B., Jr; Amari, S.; Lewis, R. S. Astrophys. J. 1996, 472, 760.
39. Messenger, S.; Amari, S.; Gao, X.; Walker, R. M.; Clemett, S. J.; Chillier, X. D. F.; Zare, R. N.; Lewis, R. S. Astrophys. J. 1998, 502, 284.
40. Mathis, J. S.; Rumpl, W.; Nordsieck, K. H. Astrophys. J. 1977, 217, 425.
41. Fitzpatrick, E. L.; Massa, D. Astrophys. J. Suppl. Ser. 1990, 72, 163.
42. Li, A. G.; Greenberg, J. M. Astron. Astrophys. 1997, 323, 566.
43. Papoular, R.; Conard, J.; Guillois, O.; Nenner, I.; Reynaud, C.; Rouzaud, J.-N. Astron. Astrophys. 1996, 315, 222.
44. Katz, N.; Furman, I.; Biham, O.; Pirronello, V.; Vidali, G. Astrophys. J. 1999, 522, 305.
45. Duley, W. W.; Williams, D. A. Mon. Not. R. Astron. Soc. 1986, 223, 177.
46. Gough, S.; Schermann, C.; Pichou, F.; Landau, M.; Čadež, I.; Hall, R. I. Astron. Astrophys. 1996, 305, 687.
47. Vidali, G.; Pirronello, V.; Liu, C.; Shen, L. Astrophys. Lett. 1998, 35, 423.
48. Pirronello, V.; Biham, O.; Liu, C.; Shen, L.; Vidali, G. Astrophys. J. 1997, 483, L131.
49. Pirronello, V.; Liu, C.; Roser, J. E.; Vidali, G. Astron. Astrophys. 1999, 344, 681.
50. Biham, O.; Furman, I.; Katz, N.; Pirronello, V.; Vidali, G. Mon. Not. R. Astron. Soc. 1998, 296, 869.
51. Jeloaica, L.; Sidis, V. Chem. Phys. Lett. 1999, 300, 157.
52. Masuda, K.; Takahashi, J.; Mukai, T. Astron. Astrophys. 1998, 330, 773.
53. Takahashi, J.; Masuda, K.; Nagaoka, M. Mon. Not. R. Astron. Soc. 1999, 306, 22.
54. McCreery, J. H.; Wolken, G., Jr. J. Chem. Phys. 1975, 63, 2340.
55. Williams, D. A.; Williams, D. E.; Clary, D. C.; Farebrother, A. J.; Fisher, A. J.; Gingell, J.; Jackman, R.; Mason, N.; Meijer, A. J. H. M.; Perry, J.; Price, S.; Rawlings, J. In Molecular Hydrogen in Space; Combes, F., Pineau des Forêts, G., Eds.; Cambridge University Press: Cambridge, U.K., in press.
56. Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982.
57. Groenenboom, G. C.; Colbert, D. T. J. Chem. Phys. 1993, 99, 9681.
58. Choi, S. E.; Light, J. C. J. Chem. Phys. 1989, 90, 2593.
59. Webster, F.; Light, J. C. J. Chem. Phys. 1989, 90, 265.
60. Whitnell, R. M.; Light, J. C. J. Chem. Phys. 1989, 89, 3674.
61. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
62. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
63. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
64. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
65. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
66. Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
67. Waech, T. G.; Bernstein, R. B. J. Chem. Phys. 1967, 46, 4905.
68. Huber, K. P.; Herzberg, G. In Constants of Diatomic Molecules; (data prepared by J. W. Gallagher and R. D. Johnson, III) in NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Mallard, W. G., Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg, MD 20899, 2000; See http://webbook.nist.gov.
69. Herzberg, G. Molecular Spectra and Molecular Structure, Vol. II; van Nostrand: New York, 1945.
70. Shalashilin, D. V.; Jackson, B.; Persson, M. Faraday Discuss. 1998, 110, 287.
71. Schwanz, C. J. Math. Phys. 1985, 26, 411.
72. Goldfield, E. M.; Meijer, A. J. H. M. J. Chem. Phys., accepted.
73. Gray, S. K.; Balint-Kurti, G. G. J. Chem. Phys. 1998, 108, 950.
74. Huang, Y.; Iyengar, S. S.; Kouri, D. J.; Huffman, D. K. J. Chem. Phys. 1996, 105, 927.
75. Mandelshtam, V. A.; Taylor, H. S. J. Chem. Phys. 1995, 103, 2903.
76. Kroes, G.-J.; Neuhauser, D. J. Chem. Phys. 1996, 105, 8690.
77. Chen, R.; Guo, H. J. Chem. Phys. 1996, 105, 3569.
78. Meijer, A. J. H. M.; Goldfield, E. M.; Gray, S.; Balint-Kurti, G. G. Chem. Phys. Lett. 1998, 293, 270.
79. Meijer, A. J. H. M.; Goldfield, E. M. J. Chem. Phys. 1998, 108, 5404.
80. Gray, S. K.; Wozny, C. E. J. Chem. Phys. 1989, 91, 7671.
81. Zhang, D. H.; Zhang, J. Z. H. J. Chem. Phys. 1994, 101, 3671.
82. Zhang, J. Z. H. Theory and Application of Quantum Molecular Dynamics; World Scientific: Singapore, 1999.