Application of trajectory surface hopping to the study of intramolecular electron transfer in polyatomic organic systems

Journal of the American Chemical Society

Volumn 120, Issue 22, 1998, Pages 5499-5508

  Jones, Garth A ^a   Carpenter, Barry K ^a,b   Paddon Row, Michael N ^a  

^a UNIVERSITY OF NEW SOUTH WALES   (Australia)

^b Department of Molecular Biology and Genetics   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATION; ORGANIC COMPOUND; POLYCYCLIC HYDROCARBON; RADICAL;

ARTICLE; ATOM; ELECTRON TRANSPORT; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PROBABILITY; SURFACE PROPERTY; THEORY;

EID: 0032503520     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9737533     Document Type: Article

References (71)

1. (a) Tully, J. C.; Preston, R. K. J. Chem. Phys. 1971, 55, 562.
2. (b) Miller, W. H.; George, T. F. J. Chem. Phys. 1972, 50, 5637.
3. (c) Tully, J. C. Ber. Bunsen-Ges. Phys. Chem. 1973, 77, 557.
4. (d) Stine, J. R.; Muckerman, J. T. J. Chem. Phys. 1976, 65, 3975.
5. (e) Tully, J. C. In Dynamics of Molecular Collisions, Part B; Miller, W. H., ed.; Plenum: New York, 1976; p 217.
6. (f) Kuntz, P. J.; Kendrick, J.; Whitton, W. N. Chem. Phys. 1979, 38, 147.
7. (g) Blais, N. C.; Truhlar, D. G. J. Chem. Phys. 1983, 79, 1334.
8. (h) Parlant, G.; Gisalson, E. A. J. Chem. Phys. 1989, 91, 4416.
9. (j) Mead, C. A.; Truhlar, D. G. J. Chem. Phys. 1986, 84, 1055.
10. (k) Stine, J. R.; Muckerman, J. T. J. Chem. Phys. 1986, 84, 1056.
11. (l) Chapman, S. Adv. Chem. Phys. 1992, 82, 423.
12. (a) Tully, J. C. J. Chem. Phys. 1990, 93, 1061.
13. (b) Webster, F. A.; Rossky, P. J.; Friesner, R. A. Comput. Phys. Commun. 1991, 63, 494.
14. (c) Coker, D. F. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands; 1993; Vol. 397.
15. (d) Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657.
16. (e) Hammes-Schiffer, S.; Tully, J. C. J. Phys. Chem. 1995, 99, 5793.
17. (f) Martinez, T. J.; Levine, R. D. J. Chem. Soc., Faraday Trans. 1997, 93, 941.
18. (g) Prezhdo, O. V.; Rossky, P. J. J. Chem. Phys. 1997, 107, 825.
19. (a) Smith, B. R.; Bearpark, M. J.; Robb, M. A.; Bernardi, F.; Olivucei, M. Chem. Phys. Lett. 1995, 242, 27.
20. (b) Bearpark, M. J.; Bernardi, F.; Olivucei, M.; Robb, M. A.; Smith, B. R. J. Am. Chem. Soc. 1996, 118, 5254.
21. (c) Clifford, S.; Bearpark, M. J.; Bernardi, F.; Olivucci, M.; Robb, M. A.; Smith, B. R. J. Am. Chem. Soc. 1996, 118, 7353.
22. (d) Bearpark, M. J.; Bernardi, F.; Clifford, S.; Olivucci, M.; Robb, M. A.; Smith, B. R.; Vreven, T. J. Am. Chem. Soc. 1996, 118, 169.
23. Vreven, T.; Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb, M. A.; Schlegel, H. B. J. Am. Chem. Soc. 1997, 119, 12687.
24. (a) Marcus, R. A. J. Chem. Phys. 1956, 24, 966.
25. (b) Marcus, R. A. J. Chem. Phys. 1956, 24, 979.
26. (c) McConnell, H. M. J. Chem. Phys., 1961, 35, 508.
27. (d) Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265.
28. (e) Hush, N. S. Coord. Chem. Rev. 1985, 64, 135.
29. (f) Naleway, C. A.; Curtiss, L. A.; Miller, J. R. J. Phys. Chem. 1991, 95, 8434.
30. (g) Jordan, K. D.; Paddon-Row: M. N. Chem. Rev. 1992, 92, 395.
31. (h) Liang, C.; Newton, M. D. J. Phys. Chem. 1992, 96, 2855.
32. (i) Paddon-Row: M. N. Acc. Chem. Res. 1994, 27, 18.
33. (j) Cave, R. J.; Newton, M. D. Chem. Phys. Lett. 1996, 249, 15.
34. (a) Nesbet, R. K. Proc. R. Soc. 1955, A230, 312.
35. (b) Dewar, M. J. S.; Hashmall, J. A.; Venier, C. G. J. Am. Chem. Soc. 1968, 90, 1953.
36. (a) Rauhut, G.; Clark, T. J. Am. Chem. Soc. 1993, 115, 9127.
37. (b) Rauhut, G.; Clark, T. J. Chem. Soc., Faraday Trans. 1994, 90, 1783.
38. (a) Paddon-Row: M. N. Acc. Chem. Res. 1982, 15, 245.
39. (b) Paddon-Row: M. N.; Wong, S. S. Chem. Phys. Lett. 1990, 167, 432.
40. (c) Jordan, K. D.; Paddon-Row: M. N. J. Phys. Chem. 1992, 96, 1188.
41. (d) Shephard, M. J.; Paddon-Row: M. N.; Jordan, K. D. J. Am. Chem. Soc. 1994, 116, 5328.
42. (e) Shephard, M. J.; Paddon-Row: M. N. J. Phys. Chem. 1995, 99, 17497.
43. (f) Paddon-Row: M. N.; Shephard, M. J. J. Am. Chem. Soc. 1997, 119, 5355.
44. (a) Oevering, H.; Paddon-Row: M. N.; Heppener, M.; Oliver, A. M.; Cotsaris, E.; Verhoeven, J. W.; Hush, N. S. J. Am. Chem. Soc. 1987, 109, 3258.
45. (b) Penfield, K. W.; Miller, J. R.; Paddon-Row: M. N.; Cotsaris, E.; Oliver, A. M.; Hush, N. S. J. Am. Chem. Soc. 1987, 109, 5061.
46. (c) Oliver, A. M.; Craig, D. C.; Paddon-Row: M. N.; Kroon, J.; Verhoeven, J. W. Chem. Phys. Lett. 1988, 150, 366.
47. (d) Kroon, J.; Verhoeven, J. W.; Paddon-Row: M. N.; Oliver, A. M. Angew. Chem., Int. Ed. Engl. 1991, 30, 1358.
48. (a) Landau, L. D. Phys. Z. Sowjetunion 1932, 2, 46.
49. (b) Zener, C. Proc. R. Soc. (London) 1932, A137, 696.
50. (a) Schneider, R.; Domcke, W.; Köppel, H. J. Chem. Phys. 1990, 92, 1045.
51. (b) Bixon, M.; Jortner, J. J. Chem. Phys. 1997, 107, 1470.
52. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902. Calculations were carried out with Revision 2 of the MOPAC93 package (J. J. P. Stewart, Fujitsu Limited, Tokyo, Japan, 1993).
53. 2v minima were unsuccessful, presumably because the gradients were too small to be outside of the error in their estimation.
54. Because the AM1 method is parametrized against experimental heats of formation, it actually computes enthalpies rather than potential energies. In this paper, we equate relative enthalpies of isomeric species with their relative potential energies. This leads to an unavoidable ambiguity in the discussion of zero-point energies, but the errors associated with the approximation are, we judge, unlikely to be the most severe in the present model.
55. Because the molecular dynamics routine does not make use of analytical CI gradients, all geometry optimizations and frequency calculations were carried out without them (MOPAC keyword NOANCI). In this way one ensures that the stationary points and normal modes used to generate the initial conditions are the most appropriate for the trajectory calculations that follow.
56. (a) Gaussian 94, Revision D.3: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; 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.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
57. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
58. (c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
59. Stewart, J. J. P.; Davis, L. P.; Burggraf, L. W. J. Comput. Chem. 1987, 8, 1117.
60. In the general case, more than two configurations might need to be included in the CI, in which case the root used would be the lowest energy one of correct spin symmetry that kept the hole or electron localized at the original site.
61. 12.
62. Bunker, D. L. Methods Comput. Phys. 1971, 10, 287.
63. 2v local minimum is again supported by UHF/6-31G(d) ab initio calculations.
64. Theory of Unimolecular and Recombination Reactions; Gilbert, R. G., Smith, S. C., Eds.; Blackwell Scientific Publications: Boston, MA, 1990.
65. Warman, J. M.; Horn, M.; Paddon-Row: M. N.; Oliver, A. M.; Kroon, J. Chem. Phys. Lett. 1990, 172, 114.
66. Osguthorpe, D. J.; Dauber-Osguthorpe, P. J. Mol. Graphics 1992, 10, 178.
67. Williams, F.; Guo, Q.-X.; Bebout, D. C.; Carpenter, B. K. J. Am. Chem. Soc. 1989, 111, 4133.
68. Jortner, J. J. Chem. Phys. 1976, 64, 4860.
69. (a) De Cola, L.; Balzani, V.; Barigelletti, F.; Flamigni, L.; Belser, P.; Bernhard, S. Recl. Trav. Chim. Pays-Bas 1995, 114, 534.
70. (b) Balzani, V.; Barigelletti, F.; Belser, P.; Bernhard, S.; De Cola, L.; Flamigni, L J. Phys. Chem. 1996, 100, 16786.
71. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148.