Proton tunnelling in polyatomic molecules: A direct-dynamics instanton approach

International Reviews in Physical Chemistry

Volumn 18, Issue 1, 1999, Pages 5-41

  Siebrand, Willem ^a   Smedarchina, Zorka ^a   Zgierski, Marek Z ^a   Fernández Ramos, Antonio ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002479397     PISSN: 0144235X     EISSN: 1366591X     Source Type: Journal    
DOI: 10.1080/014423599229992     Document Type: Article

References (86)

1. Truhlar, D. G., Garrett, B. C., and Klippenstein, S. J., 1996, J. phys. Chem., 100, 12771.
2. Truhlar, D. G., Isaacson, A. D., and Garrett, B. C., 1985, Theory of Chemical Reaction Dynamics, Vol. 4, edited by M. Baer (Boca Raton: CRC Press).
3. Garrett, B. C., and Truhlar, D. G., 1983, J. chem. Phys., 79, 4931.
4. Miller, W. H., Handy, N. C., and Adams, J. E., 1980, J. chem. Phys., 72, 99.
5. Skodje, R. T., Truhlar, D. G., and Garrett, B. C., 1981, J. phys. Chem., 85, 3019.
6. Garrett, B. C., Joseph, T., Truong, T. N., and Truhlar, D. G., 1989, Chem. Phys., 136, 271.
7. Waite, B. A., and M iller, W. H., 1980, J. chem. Phys., 73, 3713.
8. Makri, N., and M iller, W. H., 1989, J. chem. Phys., 91, 4026.
9. Sewell, T. D., Guo, Y., and Thompson, D. L., 1996, J. chem. Phys., 103, 8557.
10. Guo, Y., and Thompson, D. L., 1996, J. chem. Phys., 105, 1070.
11. Guo, Y., and Thompson, D. L., 1996, J. chem. Phys., 105, 7480.
12. Guo, Y., Li, S., and Thompson, D. L., 1997, J. chem. Phys., 107, 2853.
13. Siebrand, W., Wildman, T. A., and Zgierski, M. Z., 1984, J. Am. chem. Soc., 106, 4083- 4089.
14. Smedarchina, Z., and Siebrand, W., 1993, Chem. Phys., 170, 347.
15. Houk, K. N., Li, Y., McAllister, M. A., O’Doherty, G., Paquette, L. A., Siebrand, W., and Smedarchina, Z. K., 1994, J. Am. chem. Soc., 116, 10895.
16. M iller, W. H., 1975, J. chem. Phys., 62, 1899.
17. Benderskii, V. A., GoLDANSKii, V. I., and Makarov, D. E., 1993, Phys. Rep., 233, 195.
18. Benderskii, V. A., Makarov, D. E., and Wight, C. H., 1994, Adv. Chem. Phys., 88, 1.
19. Smedarchina, Z., Siebrand, W., Zgierski, M. Z., and Zerbetto, F., 1995, J. chem. Phys., 102, 7024.
20. Smedarchina, Z., Caminati, W., and Zerbetto, F., 1995, Chem. Phys. Lett., 237, 279.
21. Smedarchina, Z., Siebrand, W., and Zgierski, M. Z., 1995, J. chem. Phys., 103, 5326.
22. Smedarchina, Z., Siebrand, W., and Zgierski, M. Z., 1996, J. chem. Phys., 104, 1203.
23. Smedarchina, Z., Fernandez-Ramos, A., and Rios, M. A., 1997, J. chem. Phys., 106, 3956.
24. Smedarchina, Z., and Zerbetto, F., 1997, Chem. Phys. Lett., 271, 189.
25. Fernandez-Ramos, A., Smedarchina, Z., Zgierski, M. Z., and Siebrand, W., 1998, J. chem. Phys., 109, 1004.
26. Smedarchina, Z., Zgierski, M. Z., Siebrand, W., and Kozlowski, P. M., 1998, J. chem. Phys., 109, 1014.
27. Smedarchina, Z., Fernandez-Ramos, A., Zgierski, M. Z., and Siebrand, W., 1998 DOIT 1.1, a computer program to calculate hydrogen tunnelling rate constants and splittings, National Research Council of Canada, http://www.sims.nrc.ca/sims/software/doit/index.html.
28. Sekiya, H., Nagashima, Y., and Nishimura, Y., 1990, J. chem. Phys., 92, 5761.
29. Sekiya, H., Nakomo, N., Nishi, K., Hamabe, H., Sawada, T., Tashiro, M., and Nishima, Y., 1995, Chem. Lett., 1995, 893.
30. Al-Soufi, W., Grellmann, K. H., and Nickel, B., 1991, J. phys. Chem., 95, 10503.
31. Eckart, C., 1935, Phys. Rev., 47, 552.
32. Caldeira, A. O., and Leggett, A. J., 1983, Ann. Phys., 149, 374.
33. Leggett, A. J., Chakravarty, S., Dorsey, A. T., Fischer, M. P. A., Garg, A., and Zwerger, M., 1987, Rev. mod. Phys., 59, 1.
34. Grabert, H., Schramm, D. N., and Ingold, G. L., 1988, Phys. Rep., 168, 115.
35. Silbey, R., and Harris, R. H., 1983, J. chem. Phys., 78, 2330.
36. Affleck, I., 1981, Phys. Rev. Lett., 46, 388.
37. Landau, L. D., and Lifshitz, E. M., 1981, Quantum Mechanics (Oxford: Pergamon).
38. Feynman, R. P., and Hibbs, A. R., 1965, Quantum Mechanics and Path Integrals (New York: McGraw-Hill).
39. Benderskii, V. A., Goldanskii, V. I., and Makarov, D. E., 1991, Chem. Phys., 154, 407.
40. Goldanskii, V. I., 1959, Dokl. Akad. Nauk, 124, 1261.
41. Goldanskii, V. I., 1959, Dokl. Akad. Nauk., 127, 1037.
42. Goldanskii, V. I., 1979, Nature, 279, 109.
43. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. J., Rob b, M. A., C heeseman, J. R., Keith, T. A., Petersson, G. A., M ontgomery, J. A., Raghavachari, K., Al-Laham, L. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C., and Pople, J. A., 1995, Gaussian 94, Revision B.3 (Pittsburgh PA: Gaussian, Inc.).
44. Alves, A. C. P., Hollas, J. M., Musa, H., and Ridley, T., 1985, J. molec. Spectrosc., 109, 99.
45. Redington, R. L., Chen, Y., Scherer, G. J., and Field, R. W., 1988, J. chem. Phys., 88, 627.
46. Sekiya, H., Nagashima, Y., and Nishimura, Y., 1989, Bull. chem. Soc. Jpn., 62, 3229.
47. Sekiya, H., Nagashima, Y., and Nishimura, Y., 1990, J. chem. Phys., 92, 5761.
48. Bondybey, V. E., Haddon, R. C., and English, J. H., 1984, J. chem. Phys., 80, 5432.
49. Baughcum, S. L., Smith, Z., Wilson, E. B., and Duerst, R. W., 1984, J. Am. chem. Soc., 106, 2260.
50. Turner, P., Baughcum, S. L., Coy, S. L., and Smith, Z., 1984, J. Am. chem. Soc. 106, 2265.
51. Bicerano, J., Schaefer, W. F., and Miller, W. H., 1983, J. Am. chem. Soc., 105, 2550.
52. Carrington, T., and Miller, W. H., 1986, J. chem. Phys., 84, 4364.
53. Shida, N., Barbara, P. F., and Almlof, J. E., 1989, J. chem. Phys., 91, 4061.
54. Kato, S., Kato, H., and Fukui, K., 1977, J. Am. chem. Soc., 99, 684.
55. Makri, N., and Miller, W. H., 1989, J. chem. Phys., 91, 7026.
56. Bosch, E., Moreno, H., Lluch, J. M., and Bertran, J., 1990, J. chem. Phys., 93, 5685.
57. Baughcum, S. L., D uerst, R. W., Rowe, W. F., Smith, Z., and Wilson, E. B., 1981, J. Am. chem. Soc., 103, 6296.
58. Smith, Z., Wilson, E. B., and Duerst, R. W., 1983, Spectrochim. Acta, 39A, 1117.
59. Frost, R. K., Hagermeister, F. C., Arrington, C. A., Zwier, T. S., and Jordan, K. D., 1996, J. chem. Phys., 105, 2595.
60. Borchardt, D. B., and Bauer, S. H., 1986, J. chem. Phys., 85, 4980.
61. Carter, R. E., Drakenberg, T., and Bergman, N. A., 1975, J. Am. chem. Soc., 97, 6990.
62. Bak, B., and Skaarup, S., 1971, J. molec. Struct., 10, 385.
63. Deycard, S., Lusztyk, J., Ingold, K. U., Zerbetto, F., Zgierski, M. Z., and Siebrand, W., 1988, J. Am. chem. Soc., 110, 6721.
64. Smedarchina, Z., and Fernandez-Ramos, A., unpublished results.
65. Deycard, S., Lusztyk, J., Ingold, K. U., Zerbetto, F., Zgierski, M. Z., and Siebrand, W., 1990, J. Am. chem. Soc., 112, 4284.
66. Butenhoff, T. J., and Moore, C. B., 1988, J. Am. chem. Soc., 110, 8336.
67. Braun, J., Schlabach, M., Wehrle, B., Kocher, M., Vogel, E., and Lmbach, H.-H., 1994, J. Am. chem. Soc., 116, 6593.
68. Braun, J., Limbach, H.-H., Williams, P. G., Morimoto, H., and Wemmer, D. E., 1996, J. Am. chem. Soc., 118, 7231.
69. Sarai, A., 1982, J. chem. Phys., 76, 5554.
70. Smedarchina, Z., Siebrand, W., and Wildman, T. A., 1988, Chem. Phys. Lett., 143, 395.
71. Schlabach, M., Wehrle, B., and Limbach, H.-H., 1989, Angew. Chem. Int. Ed. Engl., 28, 76.
72. Smedarchina, Z., Siebrand, W., and Zerbetto, F., 1989, Chem. Phys., 136, 285.
73. Braun, J., Schwesinger, R., Williams, P. G., Morimoto, H., Wemmer, D. E., and Limbach, H.-H., 1996, J. Am. chem. Soc., 118, 11101.
74. Kozlowski, P. M., Zgierski, M. Z., and Pulay, P., 1995, Chem. Phys. Lett., 247, 379.
75. Kozlowski, P. M., Jarzecki, A. A., Pulay, P., Li, X. Y., and Zgierski, M. Z., 1996, J. phys. Chem., 100, 13985.
76. Kozlowski, P. M., Jarzecki, A. A., and Pulay, P., 1996, J. phys. Chem., 100, 7007.
77. Benderskii, V. A., Goldanskii, V. I., and Grinevich, P. G., 1993, Chem. Phys., 170, 275.
78. Fernandez, B., and Fernandez-Ramos, A., to be published.
79. Syage, J. A., 1993, Chem. Phys. Lett., 202, 227.
80. Syage, J. A., 1995, J. phys. Chem., 99, 5772.
81. Kim, S. K., Breen, J. J., Wilberg, D. M., Peng, L. W., Heikal, A., Syage, J. A., and Zewail, A. H., 1995, J. chem. Phys., 99, 7421.
82. Siebrand, W., Zgierski, M. Z., Smedarchina, Z., Vener, M., and Kaneti, J., 1997, Chem. Phys. Lett., 266, 47.
83. Siebrand, W., Zgierski, M. Z., and Smedarchina, Z., 1997, Chem. Phys. Lett., 279, 377.
84. Smedarchina, Z., Siebrand, W., and Zgierski, M. Z., unpublished results.
85. Gordon, M. S., 1996, J. phys. Chem., 100, 3974.
86. Kemble, E., 1935, Phys. Rev., 48, 549.