Contributions of rotation and translation to polarizability anisotropy and solvation dynamics in acetonitrile

Journal of Chemical Physics

Volumn 105, Issue 4, 1996, Pages 1552-1561

  Ladanyi, Branka M ^a   Klein, Shannon ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001079466     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472016     Document Type: Article

References (71)

1. (a) J. Yarwood, Annu. Rep. Prog. Chem. Sec. C 84, 155 (1987); 87, 75 (1990);
2. (a) J. Yarwood, Annu. Rep. Prog. Chem. Sec. C 84, 155 (1987); 87, 75 (1990);
3. (b) O. Faurksov Nielsen, ibid. 90, 3 (1993).
4. P. A. Madden, in Spectroscopy and Relaxation of Molecular Liquids, edited by D. Steele and J. Yarwood (Elsevier, Amsterdam, 1991) Chap. 4; B. M. Ladanyi, ibid., Chap. 10.
5. P. A. Madden, in Spectroscopy and Relaxation of Molecular Liquids, edited by D. Steele and J. Yarwood (Elsevier, Amsterdam, 1991) Chap. 4; B. M. Ladanyi, ibid., Chap. 10.
6. (a) J. S. Friedman, M. C. Lee, and C. Y. She, Chem. Phys. Lett. 186, 161 (1991);
7. (b) J. S. Friedman and C. Y. She, J. Chem. Phys. 99, 4960 (1993). A convenient summary of polarizability anisotropy responses measured by different experimental techniques can be found in this paper.
8. W. T. Grubbs and R. A. McPhail, J. Chem. Phys. 100, 2561 (1994); R. S. Miller and R. A. McPhail, Chem. Phys. Lett. 241, 121 (1995).
9. W. T. Grubbs and R. A. McPhail, J. Chem. Phys. 100, 2561 (1994); R. S. Miller and R. A. McPhail, Chem. Phys. Lett. 241, 121 (1995).
10. D. McMorrow, W. T. Lotshaw, and G. A. Kenney-Wallace, IEEE J. Quantum Electron. QE-24, 443 (1988); D. McMorrow and W. T. Lotshaw, J. Phys. Chem. 95, 10395 (1991).
11. D. McMorrow, W. T. Lotshaw, and G. A. Kenney-Wallace, IEEE J. Quantum Electron. QE-24, 443 (1988); D. McMorrow and W. T. Lotshaw, J. Phys. Chem. 95, 10395 (1991).
12. D. McMorrow and W. T. Lotshaw, J. Phys. Chem. 95, 3654 (1991).
13. Y. J. Chang and E. W. Castner, Jr., J. Chem. Phys. 99, 7289 (1993); J. Phys. Chem. 98, 9712 (1994).
14. Y. J. Chang and E. W. Castner, Jr., J. Chem. Phys. 99, 7289 (1993); J. Phys. Chem. 98, 9712 (1994).
15. H. P. Deuel, P. Cong, and J. D. Simon, J. Phys. Chem. 98, 12600 (1994).
16. M. Cho, M. Du, N. F. Scherer, G. R. Fleming, and S. Mukamel, J. Chem. Phys. 99, 2410 (1993).
17. M. Cho, S. J. Rosenthal, N. F. Scherer, L. D. Ziegler, and G. R. Fleming, J. Chem. Phys. 96, 5033 (1992).
18. S. J. Rosenthal, N. F. Scherer, M. Cho, X. Xie, M. E. Schmidt, and G. R. Fleming, in Ultrafast Phenomena, edited by J.-L. Martin, A. Migus, G. A. Mourou, and A. H. Zewail (Springer, Berlin, 1993), Vol. 8, pp. 616-617.
19. K. A. Nelson. D. R. Lutz, M. D. Fayer, and L. Madison, Phys. Rev. B 24, 3261 (1981); Y.-X. Yan and K. A. Nelson, J. Chem. Phys. 87, 6240 (1987).
20. K. A. Nelson. D. R. Lutz, M. D. Fayer, and L. Madison, Phys. Rev. B 24, 3261 (1981); Y.-X. Yan and K. A. Nelson, J. Chem. Phys. 87, 6240 (1987).
21. R. W. Hellwarth, Prog. Quantum Electron. 5, 1 (1977).
22. P. A. Madden, in Ultrafast Phenomena, edited by D. H. Auston and K. B. Eisenthal (Springer, Berlin, 1985), Vol. 4, pp. 244-251.
23. L. C. Geiger and B. M. Ladanyi, Chem. Phys. Lett. 159, 413 (1989).
24. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford U.P., New York, 1995), Chaps. 14 and 15.
25. D. Frenkel and J. P. McTague, J. Chem. Phys. 72, 2801 (1980).
26. After the pioneering work of Ref. 17, many MD simulation studies of polarizability anisotropy relaxation in molecular liquids have been carried out. Much of this work is reviewed in Refs. 1, 2, 19, and 20.
27. M. Keller, A. Mueller, M. Reh, M. Röder, W. A. Steele, and H. Versmold, in Collision- and Interaction Induced Spectroscopy, edited by G. C. Tabisz and M. N. Neuman (Kluwer, Dordrecht, 1995).
28. H. Stassen, Th. Dorfmüller, and B. M. Ladanyi, J. Chem. Phys. 100, 6318 (1994) and references therein.
29. G. Seeley and T. Keyes, in Spectral Line Shapes, edited by J. Szudy (Ossolineum, Wroclaw, Poland, 1989), Vol. 6, p. 649; T. Keyes, P. Moore, and G. Seeley, Proc. Meet. Stat. Phys. 23rd, Cuernavaca, Mexico, Jan. 1994.
30. G. Seeley and T. Keyes, in Spectral Line Shapes, edited by J. Szudy (Ossolineum, Wroclaw, Poland, 1989), Vol. 6, p. 649; T. Keyes, P. Moore, and G. Seeley, Proc. Meet. Stat. Phys. 23rd, Cuernavaca, Mexico, Jan. 1994.
31. T. Keyes, J. Chem. Phys. (in press).
32. R. M. Stratt and M. Cho, J. Chem. Phys. 100, 6700 (1994).
33. R. M. Stratt, Acc. Chem. Res. 28, 201 (1995) and references therein.
34. B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 99, 2502 (1995).
35. B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 100, 1266 (1996).
36. W. A. Steele. Mol. Phys. 61, 1031 (1987).
37. Revjews of various aspects of recent research on solvation dynamics may be found in Refs. 29-33.
38. (a) G. R. Fleming, T. Joo, and M. Cho, Adv. Chem. Phys. (in press);
39. (b) T. Joo, Y. Jia, J.-Y. Yu, M. J. Lang, and G. R. Fleming, J. Chem. Phys. 104, 6089 (1996). The relations among solvation responses measured by different experimental methods are discussed in this work.
40. M. Maroncelli, J. Mol. Liq. 57, 1 (1993).
41. 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).
42. W. Jarzeba, G. C. Walker, A. E. Johnson, and P. F. Barbara, Chem. Phys. 152, 57 (1991); P. F. Barbara and W. Jarzeba, Adv. Photochem. 15, 1 (1990).
43. W. Jarzeba, G. C. Walker, A. E. Johnson, and P. F. Barbara, Chem. Phys. 152, 57 (1991); P. F. Barbara and W. Jarzeba, Adv. Photochem. 15, 1 (1990).
44. J. D. Simon, Acc. Chem. Res. 21, 128 (1988); B. Bagchi, Annu. Rev. Phys. Chem. 40, 115 (1989).
45. J. D. Simon, Acc. Chem. Res. 21, 128 (1988); B. Bagchi, Annu. Rev. Phys. Chem. 40, 115 (1989).
46. P. Vöhringer, D. C. Arnett, R. A. Westerveldt, M. J. Feldstein, and N. F. Scherer, J. Chem. Phys. 102, 4027 (1995); T. S. Yang, P. Vöhringer, D. C. Arnett, and N. F. Scherer, ibid. 103, 8346 (1995). These authors propose that some type of normal mode analysis could be used as a way of relating solvation and pure solvent dynamics.
47. P. Vöhringer, D. C. Arnett, R. A. Westerveldt, M. J. Feldstein, and N. F. Scherer, J. Chem. Phys. 102, 4027 (1995); T. S. Yang, P. Vöhringer, D. C. Arnett, and N. F. Scherer, ibid. 103, 8346 (1995). These authors propose that some type of normal mode analysis could be used as a way of relating solvation and pure solvent dynamics.
48. M. Buchner, B. M. Ladanyi, and R. M. Stratt, J. Chem. Phys. 97, 8522 (1992).
49. M. Cho, G. R. Fleming, S. Saito, I. Ohmine, and R. M. Stratt, J. Chem. Phys. 100, 6672 (1994).
50. P. Moore and T. Keyes, J. Chem. Phys. 100, 6709 (1994).
51. M. Maroncelli, J. Chem. Phys. 94, 2084 (1991).
52. P. V. Kumar and M. Maroncelli, J. Chem. Phys. 103, 3038 (1995).
53. J. Pogge, M. Buchner, and B. M. Ladanyi, J. Chem. Phys. (to be published).
54. D. M. F. Edwards, P. A. Madden, and I. R. McDonald, Mol. Phys. 51, 1141 (1984).
55. -t/τ.
56. A. K. Burnham, G. R. Alms, and W. H. Flygare, J. Chem Phys. 62, 3289 (1975).
57. Here we consider all imaginary-frequency modes as unstable. In fact, as pointed out by T. Keyes, J. Chem. Phys. 101, 5081 (1994), a small fraction of the imaginary-frequency modes in a liquid is stable. The relevant stability criterion is developed by S. D. Bembenek and B. B. Laird, Phys. Rev. Lett. 74, 936 (1995); J. Chem. Phys. 104, 5199 (1996).
58. Here we consider all imaginary-frequency modes as unstable. In fact, as pointed out by T. Keyes, J. Chem. Phys. 101, 5081 (1994), a small fraction of the imaginary-frequency modes in a liquid is stable. The relevant stability criterion is developed by S. D. Bembenek and B. B. Laird, Phys. Rev. Lett. 74, 936 (1995); J. Chem. Phys. 104, 5199 (1996).
59. Here we consider all imaginary-frequency modes as unstable. In fact, as pointed out by T. Keyes, J. Chem. Phys. 101, 5081 (1994), a small fraction of the imaginary-frequency modes in a liquid is stable. The relevant stability criterion is developed by S. D. Bembenek and B. B. Laird, Phys. Rev. Lett. 74, 936 (1995); J. Chem. Phys. 104, 5199 (1996).
60. xz(t), obtained from the MD trajectory recorder at 8 fs time intervals. In Ref. 42 only the latter method was used with trajectory data recorded at 32 fs intervals.
61. J. E. Adams and R. M. Stratt, J. Chem. Phys. 93, 1332 (1990).
62. G. Seeley and T. Keyes, J. Chem. Phys. 91, 5581 (1989); B. Madan, T. Keyes, and G. Seeley, J. Chem. Phys. 92, 7565 (1990); 94, 6762 (1991).
63. G. Seeley and T. Keyes, J. Chem. Phys. 91, 5581 (1989); B. Madan, T. Keyes, and G. Seeley, J. Chem. Phys. 92, 7565 (1990); 94, 6762 (1991).
64. G. Seeley and T. Keyes, J. Chem. Phys. 91, 5581 (1989); B. Madan, T. Keyes, and G. Seeley, J. Chem. Phys. 92, 7565 (1990); 94, 6762 (1991).
65. M. Maroncelli, P. V. Kumar, and A. Papazyan, J. Phys. Chem. 97, 13 (1993); L. Perera and M. L. Berkowitz, J. Chem. Phys. 96, 3092 (1992).
66. M. Maroncelli, P. V. Kumar, and A. Papazyan, J. Phys. Chem. 97, 13 (1993); L. Perera and M. L. Berkowitz, J. Chem. Phys. 96, 3092 (1992).
67. P. A. Madden and R. W. Impey, Chem. Phys. Lett. 123, 502 (1986); P. Benassi, V. Mazzacurati, M. Nardone, G. Ruocco, and G. Signorelli, J. Chem. Phys. 91 6752 (1989); R. Frattini, M. Sampoli, and R. Vallauri, J. Mol. Liq. 43, 293 (1989); M. Nardone, M. A. Ricci, and P. Benassi, J. Mol. Struct. 270, 287 (1992).
68. P. A. Madden and R. W. Impey, Chem. Phys. Lett. 123, 502 (1986); P. Benassi, V. Mazzacurati, M. Nardone, G. Ruocco, and G. Signorelli, J. Chem. Phys. 91 6752 (1989); R. Frattini, M. Sampoli, and R. Vallauri, J. Mol. Liq. 43, 293 (1989); M. Nardone, M. A. Ricci, and P. Benassi, J. Mol. Struct. 270, 287 (1992).
69. P. A. Madden and R. W. Impey, Chem. Phys. Lett. 123, 502 (1986); P. Benassi, V. Mazzacurati, M. Nardone, G. Ruocco, and G. Signorelli, J. Chem. Phys. 91 6752 (1989); R. Frattini, M. Sampoli, and R. Vallauri, J. Mol. Liq. 43, 293 (1989); M. Nardone, M. A. Ricci, and P. Benassi, J. Mol. Struct. 270, 287 (1992).
70. P. A. Madden and R. W. Impey, Chem. Phys. Lett. 123, 502 (1986); P. Benassi, V. Mazzacurati, M. Nardone, G. Ruocco, and G. Signorelli, J. Chem. Phys. 91 6752 (1989); R. Frattini, M. Sampoli, and R. Vallauri, J. Mol. Liq. 43, 293 (1989); M. Nardone, M. A. Ricci, and P. Benassi, J. Mol. Struct. 270, 287 (1992).
71. M. Maroncelli and G. R. Fleming, J. Chem. Phys. 89, 5044 (1988).