Mechanisms of solvation dynamics of polyatomic solutes in polar and nondipolar solvents: A simulation study

Journal of Chemical Physics

Volumn 109, Issue 8, 1998, Pages 3204-3221

  Ladanyi, Branka M ^a   Maroncelli, Mark ^b  

^a Department of Environmental and Radiological Health Sciences   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001209756     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476911     Document Type: Article

References (98)

1. References 2 3 4 5 6 7 contain reviews of recent research advances in solvation dynamics.
2. J. D. Simon, Acc. Chem. Res. 21, 128 (1988).
3. S. Ravichandran and B. Bagchi, Int. Rev. Phys. Chem. 14, 271 (1995);
4. B. Bagchi and A. Chandra, Adv. Chem. Phys. 80, 1 (1991);
5. B. Bagchi, Annu. Rev. Phys. Chem. 40, 115 (1989).
6. W. Jarzeba, G. C. Walker, A. E. Johnson, and P. F. Barbara, Chem. Phys. 152, 57 (1991);
7. P. F. Barbara and W. Jarzeba, Adv. Photochem. 15, 1 (1990).
8. M. Maroncelli, J. Mol. Liq. 57, 1 (1993);
9. M. Maroncelli, P. V. Kumar, A. Papazyan, M. L. Horng, S. J. Rosenthal, and G. R. Fleming, in Ultrafast Reaction Dynamics and Solvent Effects, edited by, P. J. Rossky and Y. Gauduel, (AIP Conference Proceedings 298, AIP, New York, 1994).
10. G. R. Fleming and M. Cho, Annu. Rev. Phys. Chem. 47, 109 (1996).
11. R. M. Stratt and M. Maroncelli, J. Phys. Chem. 100, 12981 (1996).
12. References 9 10 11 12 contain reviews of recent research progress in dynamic solvent effects on charge-transfer processes.
13. H. Heitele, Angew. Chem. Int. Ed. Engl. 32, 359 (1993).
14. J. T. Hynes, in Ultrafast Dynamics of Chemical Systems, edited by J. D. Simon (Kluwer, Dordrecht, 1994), pp. 345-381;
15. B. B. Smith, H. J. Kim, D. Borgis, and J. T. Hynes, in Dynamics and Mechanism of Photoinduced Electron Transfer, edited by N. Mataga, T. Okada, and H. Masuhara (Elsevier, Amsterdam, 1992), pp.39-56.
16. P. J. Rossky and J. D. Simon, Nature (London) 370, 263 (1994).
17. P. F. Barbara, T. J. Meyer, and M. Ratner, J. Phys. Chem. 100, 13148 (1996).
18. M. Maroncelli and G. R. Fleming, J. Chem. Phys. 89, 5044 (1988).
19. J. S. Bader and D. Chandler, Chem. Phys. Lett. 157, 501 (1989).
20. R. M. Levy, D. B. Kitchen, J. T. Blair, and K. Krogh-Jespersen, J. Phys. Chem. 94, 4470 (1990);
21. M. Belhadj, D. B. Kitchen, J. T. Blair, K. Krogh-Jespersen, and R. M. Levy, 95, 1082 (1991).
22. K. Ando and S. Kato, J. Chem. Phys. 95, 5966 (1991).
23. P. V. Kumar and B. L. Tembe, J. Chem. Phys. 97, 4356 (1992).
24. P. Muiño and P. R. Callis, J. Chem. Phys. 100, 4093 (1994).
25. D. B. Bursulaya, D. A. Zichi, and H. J. Kim, J. Phys. Chem. 99, 10069 (1995);
26. 100, 1392 (1996).
27. M. S. Skaf and B. M. Ladanyi, J. Phys. Chem. 100, 18258 (1996).
28. M. Maroncelli, J. Chem. Phys. 94, 2084 (1991).
29. B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 99, 2502 (1995).
30. P. V. Kumar and M. Maroncelli, J. Chem. Phys. 103, 3038 (1995).
31. B. M. Ladanyi and S. Klein, J. Chem. Phys. 105, 1552 (1996).
32. B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 100, 1226 (1996).
33. B. M. Ladanyi, in Electron Transfer in Condensed Media, edited by A. A. Kornyshev and J. Ulstrup (World Scientific, Singapore, 1997), pp. 110-129.
34. E. A. Carter and J. T. Hynes, J. Chem. Phys. 94, 5961 (1991).
35. S. J. Rosenthal, X. Xie, M. Du, and G. R. Fleming, J. Chem. Phys. 95, 4715 (1991).
36. S. J. Rosenthal, R. Jimenez, G. R. Fleming, P. V. Kumar, and M. Maroncelli, J. Mol. Liq. 60, 25 (1994).
37. R. Jimenez, G. R. Fleming, P. V. Kumar, and M. Maroncelli, Nature (London) 369, 471 (1994).
38. J. Gardecki, M. L. Horng, A. Papazyan, and M. Maroncelli, J. Mol. Liq. 65/66, 49 (1995).
39. M. L. Horng, J. Gardecki, A. Papazyan, and M. Maroncelli, J. Phys. Chem. 99, 17311 (1995).
40. D. Bingemann and N. Ernsting, J. Chem. Phys. 102, 2691 (1995).
41. Most MD simulation studies of solvation dynamics have addressed some aspects of the solvation mechanism. For an overview of many of the more important results, see Ref. 7.
42. R. Brown, J. Chem. Phys. 102, 9059 (1995).
43. K. Ando, J. Chem. Phys. 107, 4585 (1997).
44. F. O. Raineri, H. L. Friedman, and B.-C. Perng, J. Mol. Liq. 73, 419 (1997).
45. X. Song and D. Chandler, J. Chem. Phys. 108, 2594 (1998).
46. S.-G. Su and J. D. Simon, J. Phys. Chem. 93, 753 (1989).
47. C. F. Chapman, R. S. Fee, and M. Maroncelli, J. Phys. Chem. 99, 4811 (1995).
48. Exceptions are Refs. 25, 26, and: B.-C. Perng, M. D. Newton, F. O. Raineri, and H. L. Friedman, J. Chem. Phys. 104, 7153 (1996);
49. 104, 7177 (1996);
50. D. V. Matyushov, R. Schmid, and B. M. Ladanyi, J. Phys. Chem. B 101, 1035 (1997).
51. L. Reynolds, J. A. Gardecki, S. J. V. Frankland, M. L. Horng, and M. Maroncelli, J. Phys. Chem. 100, 10337 (1996).
52. R. M. Stratt and M. Cho, J. Chem. Phys. 100, 6700 (1994).
53. R. M. Stratt, Acc. Chem. Res. 28, 201 (1995).
54. T. S. Kalbfleisch, L. D. Ziegler, and T. Keyes, J. Chem. Phys. 105, 7034 (1996).
55. R. E. Larsen, E. F. David, G. Goodyear, and R. M. Stratt, J. Chem. Phys. 107, 524 (1997).
56. M. Re and D. Laria, J. Phys. Chem. B 101, 10494 (1997).
57. B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. A 102, 1068 (1998).
58. W. A. Steele, Mol. Phys. 61, 1031 (1987).
59. H. Stassen and W. A. Steele, J. Phys. Chem. B 101, 8774 (1997).
60. M. Maroncelli, P. V. Kumar, and A. Papazyan, J. Phys. Chem. 97, 13 (1993).
61. See also the discussion in A. Papazyan and M. Maroncelli, J. Chem. Phys. 95, 9219 (1991), Sec. IVB.
62. E. W. Castner, Jr. and M. Maroncelli, J. Mol. Liq. 77, 1 (1998).
63. F. O. Raineri and H. L. Friedman, J. Chem. Phys. 101, 6111 (1994).
64. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford, New York, 1989).
65. D. M. F. Edwards, P. A. Madden, and I. R. McDonald, Mol. Phys. 51, 1141 (1984).
66. 1/2=2.892Å.
67. D. J. Adams and G. S. Dubey, J. Comput. Phys. 72, 156 (1987).
68. A. J. C. Ladd, Mol. Phys. 36, 463 (1978);
69. M. Neumann, O. Steinhauser, and G. S. Pawley, 52, 97 (1984).
70. M. Buchner, B. M. Ladanyi, and R. M. Stratt, J. Chem. Phys. 97, 8522 (1992).
71. Cumulant approximations to time correlations are discussed in a number of articles and books. See, for example, W. G. Rothschild, Dynamics of Molecular Liquids (Wiley, New York, 1984), Chap. 3 and Appendix H.
72. j relax rapidly relative to angular displacements.
73. Cumulant approximations to orientational TCFs are described by R. M. Lynden-Bell, in Molecular Liquids: Dynamics and Interactions, edited by A. J. Barnes, W. J. Orville-Thomas, and J. Yarwood (D. Reidel, Dordrecht, 1984), pp. 501-508;
74. and R. M. Lynden-Bell and W. A. Steele, J. Phys. Chem. 88, 6514 (1984).
75. G. van der Zwan and J. T. Hynes, J. Phys. Chem. 89, 4181 (1985).
76. B. Bagchi and A. Chandra, J. Chem. Phys. 90, 7338 (1989);
77. A. Chandra and B. Bagchi, Proc.-Indian Acad. Sci., Chem. Sci. 101, 83 (1989);
78. A. Chandra and B. Bagchi, J. Phys. Chem. 93, 6996 (1989).
79. L. E. Fried and S. Mukamel, J. Chem. Phys. 93, 932 (1990).
80. D. Wei and G. N. Patey, J. Chem. Phys. 93, 1399 (1990).
81. J. G. Saven and J. L. Skinner, J. Chem. Phys. 99, 4391 (1993).
82. G. Birnbaum and B. Guillot, in Collision- and Interaction-Induced Spectroscopy, edited by G. C. Tabisz and M. N. Neuman (Kluwer, Dordrecht, 1995).
83. F. O. Raineri, Y. Zhou, H. L. Friedman, and G. Stell, Chem. Phys. 152, 189 (1991).
84. D. Bertolini and A. Tani, Mol. Phys. 75, 1065 (1992).
85. M. S. Skaf, T. Fonseca, and B. Ladanyi, J. Chem. Phys. 98, 8929 (1993).
86. B. M. Ladanyi and M. S. Skaf, J. Phys. Chem. 100, 1368 (1996).
87. D. M. F. Edwards and P. A. Madden, Mol. Phys. 51, 1163 (1984).
88. R. W. Impey, P. A. Madden, and I. R. McDonald, Mol. Phys. 46, 513 (1982).
89. The cancellation is demonstrated in the static case of the charge-charge structure factor by F. O. Raineri, H. Resat, and H. L. Friedman, J. Chem. Phys. 96, 3068 (1992);
90. P. A. Bopp, A. A. Kornyshev, and G. Sutmann, Phys. Rev. Lett. 76, 1280 (1996);
91. M. S. Skaf, Mol. Phys. 90, 25 (1997).
92. For the longitudinal dipole density TCF, the physical reasons for the cancellation are discussed by D. Kivelson and H. L. Friedman, J. Phys. Chem. 93, 7026 (1989). The cancellation of the self- and distinct components of this TCF is demonstrated for supercooled water in Ref. 70.
93. Similar cancellation occurs for the corresponding components of the charge density TCF of room-temperature acetonitrile (B.-C. Perng and B. M. Ladanyi, to be submitted).
94. R. Olender and A. Nitzan, J. Chem. Phys. 102, 7180 (1995).
95. The articles cited in Ref. 62 contain discussions of the intermolecular potential and thermodynamic state dependence of the angular velocity TCF. For a corresponding discussion of the behavior of the center-of-mass velocity TCF, see, for example, J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, Orlando, FL, 1986), Chap. 7.
96. See for example, B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6902 (1994);
97. P. Graf, A. Nitzan, and G. H. F. Diercksen, J. Phys. Chem. 100, 18916 (1996).
98. 1 holds even at very low densities.