The role of electronic symmetry in charge-transfer-to-solvent reactions: Quantum nonadiabatic computer simulation of photoexcited sodium anions

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11263-11277

  Smallwood, C Jay ^a   Bosma, Wayne B ^a,b   Larsen, Ross E ^a   Schwartz, Benjamin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b BRADLEY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; GROUND STATE; MOLECULES; NEGATIVE IONS; QUANTUM THEORY; RELAXATION PROCESSES; SODIUM; SOLVENTS;

CHARGE-TRANSFER-TO-SOLVENT REACTIONS; ELECTRONIC SYMMETRY; PHOTOEXCITED ANIONS; QUANTUM NONADIABATIC COMPUTER SIMULATION; SOLVATION DYNAMICS;

MOLECULAR DYNAMICS;

EID: 0347503504     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1618733     Document Type: Article

References (91)

1. M. J. Blandamer and M. F. Fox, Chem. Rev. 70, 59 (1970).
2. V. H. Vilchiz, J. A. Kloepfer, A. C. Germaine, V. A. Lenchenkov, and S. E. Bradforth, J. Phys. Chem. A 105, 1711 (2001)
3. J. A. Kloepfer, V. H. Vilchiz, V. A. Lenchenkov, A. C. Germaine, and S. E. Bradforth, J. Chem. Phys. 113, 6288 (2000)
4. J. A. Kloepfer, V. H. Vilchiz, V. A. Lenchenkov, and S. E. Bradforth, Chem. Phys. Lett. 298, 120 (1998).
5. L. Lehr, M. T. Zanni, C. Frischkorn, R. Weinkauf, and D. M. Neumark, Science 284, 635 (1999)
6. A. V. Davis, M. T. Zanni, C. Frischkorn, and D. M. Neumark, J. Electron Spectrosc. Relat. Phenom. 108, 203 (2000)
7. M. T. Zanni, C. Frischkorn, A. V. Davis, and D. M. Neumark, J. Phys. Chem. A 104, 2527 (2000)
8. A. V. Davis, M. T. Zanni, R. Weinkauf, and D. M. Neumark, Chem. Phys. Lett. 353, 455 (2002).
9. F. H. Long, X. Shi, H. Lu, and K. B. Eisenthal, J. Phys. Chem. 98, 7252 (1994)
10. F. H. Long, H. Lu, X. Shi, and K. B. Eisentahl, Chem. Phys. Lett. 169, 165 (1990)
11. F. H. Long, H. Lu, and K. B. Eisenthal, J. Chem. Phys. 91, 4413 (1989).
12. Y. Gauduel, M. Sander, and H. Gelabert, J. Mol. Liq. 78, 111 (1998)
13. H. Gelabert and Y. Gaudel, J. Phys. Chem. 100, 13993 (1996)
14. Y. Gaudel, H. Gelabert, and M. Ashokkumar, Chem. Phys. 197, 167 (1995)
15. Y. Gauduel, H. Gelabert, and M. Ashokkumar, J. Mol. Liq. 64, 57 (1995).
16. W.-S. Sheu and P. J. Rossky, J. Phys. Chem. 100, 1295 (1996).
17. W.-S. Sheu and P. J. Rossky, Chem. Phys. Lett. 213, 233 (1993).
18. W.-S. Sheu and P. J. Rossky, J. Am. Chem. Soc. 115, 7729 (1993)
19. W.-S. Sheu and P. J. Rossky, Chem. Phys. Lett. 202, 186 (1993).
20. A. Staib and D. Borgis, J. Chem. Phys. 103, 2642 (1995)
21. A. Staib and D. Borgis, J. Chem. Phys. 104, 9027 (1996)
22. A. Stauib and D. Borgis, J. Chem. Phys. 104, 4776 (1996).
23. S. E. Bradforth and P. Jungwirth, J. Phys. Chem. A 106, 1286 (2002).
24. H. Y. Chen and W.-S. Sheu, J. Am. Chem. Soc. 122, 7534 (2000)
25. H. Y. Chen and W.-S. Sheu, Chem. Phys. Lett. 335, 475 (2001)
26. H. Y. Chen and W.-S. Sheu, Chem. Phys. Lett. 353, 459 (2002).
27. J. A. Kloepfer, V. H. Vilchiz, V. A. Lenchenkov, X. Chen, and S. E. Bradforth, J. Chem. Phys. 117, 766 (2002).
28. A. Farkas and L. Farkas, Trans. Faraday Soc. 34, 1120 (1938)
29. J. Jortner, R. Levine, M. Ottolenghi, and G. Stein, J. Phys. Chem. 65, 1232 (1961)
30. J. Jortner, M. Ottolenghi, and G. Stein, ibid. 66, 2029 (1962)
31. F. S. Dainton and S. R. Logan, Proc. R. Soc. London, Ser. A 287, 281 (1965)
32. G. Czapski and M. Ottolenghi, Isr. J. Chem. 6, 75 (1968)
33. G. Czapski, J. Ogdan, and M. Ottolenghi, Chem. Phys. Lett. 3, 383 (1969).
34. R. E. Larsen and B. J. Schwartz, J. Chem. Phys. 119, 7672 (2003).
35. E. R. Barthel, I. B. Martini, and B. J. Schwartz, J. Chem. Phys. 112, 9433 (2000)
36. I. B. Martini, E. R. Barthel, and B. J. Schwartz, ibid. 113, 11245 (2000)
37. E. R. Barthel, I. B. Martini, and B. J. Schwartz, J. Phys. Chem. B 105, 12230 (2001)
38. E. R. Barthel, I. B. Martini, E. Keszei, and B. J. Schwartz, J. Chem. Phys. 118, 5916 (2003)
39. E. R. Barthel and B. J. Schwartz, Chem. Phys. Lett. 375, 435 (2003).
40. I. B. Martini, E. R. Barthel, and B. J. Schwartz, J. Am. Chem. Soc. 124, 7622 (2002)
41. I. B. Martini, E. R. Barthel, and B. J. Schwartz, Science 293, 462 (2001)
42. I. B. Martini and B. J. Schwartz, Chem. Phys. Lett. 360, 22 (2002).
43. Z. H. Wang, O. Shoshana, B. X. Hou, and S. Ruhman, J. Phys. Chem. A 107, 3009 (2003).
44. M. J. Tauber and R. A. Mathies, J. Am. Chem. Soc. 125, 1394 (2003)
45. P. Kambhampati, D. H. Son, T. W. Kee, and P. F. Barbara, J. Phys. Chem. 103, 2374 (2002)
46. A. Baltuska, M. F. Emde, M. S. Pshenchnikov, and D. A. Wiersma, ibid. 103, 10065 (1999).
47. K. F. Wong and P. J. Rossky, J. Phys. Chem. A 105, 2546 (2001)
48. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8418 (2002)
49. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8429 (2002).
50. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 105, 6997 (1996)
51. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6902 (1994)
52. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6917 (1994)
53. B. J. Schwartz and P. J. Rossky, J. Phys. Chem. 98, 4489 (1994).
54. J. Schnitker, K. Motakkabir, P. J. Rossky, and R. A. Friesner, Phys. Rev. Lett. 60, 456 (1988)
55. P. J. Rossky and J. Schnitker, J. Phys. Chem. 86, 3471 (1987)
56. F. A. Webster, J. Schnitker, M. S. Friedrichs, R. A. Friesner, and P. J. Rossky, Phys. Rev. Lett. 33, 3172 (1991)
57. T. H. Murphrey and P. J. Rossky, J. Chem. Phys. 99, 515 (1993).
58. L. Turi and D. Borgis, J. Chem. Phys. 117, 6186 (2002)
59. M. Boero, M. Parrinello, K. Terakura, T. Ikeshoji, and C. C. Liew, Phys. Rev. Lett. 90, 226403 (2003)
60. E. Neria, A. Nitzan, R. N. Barnett, and U. Landman, ibid. 67, 1011 (1991)
61. A. Staib and D. Borgis, J. Phys. Chem. 103, 2642 (1995).
62. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
63. P. Ehrenfest, Z. Phys. 45, 455 (1927).
64. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
65. F. Webstr, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
66. F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
67. J. Schnitker and P. J. Rossky, J. Chem. Phys. 86, 3462 (1987).
68. R. W. Shaw, Jr., Phys. Rev. 174, 769 (1968).
69. L. Szasz, Pseudopotential Theory of Atoms and Molecules (Wiley, New York, 1985).
70. P. W. Atkins, Molecular Quantum Mechanics, 2nd ed. (Oxford University Press, Oxford, 1983), p. 235.
71. A. M. James and M. P. Lord, Macmillan's Chemical and Physical Data (Macmillan, London, 1992) via http://www.webelements.com
72. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
73. K. Toukan and A. Rahman, Phys. Rev. B 31, 2643 (1985).
74. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
75. D. Chekmarev, M. Zhao, and S. A. Rice, J. Chem. Phys. 109, 768 (1998).
76. J. J. Sakurai, Modern Quantum Mechanics (Addison-Wesley, Reading, 1994).
77. A. L. Sobolewski and W. Domcke, Phys. Chem. Chem. Phys. 4, 4 (2002)
78. J. Kim, H. M. Lee, S. B. Suh, D. Manjumdar, and K. S. Kim, J. Chem. Phys. 113, 5259 (2000)
79. D. Majumdar, J. Kim, and K. S. Kim, ibid. 112, 101 (2000)
80. F. D. Vila and K. D. Jordan, J. Phys. Chem. A 106, 1391 (2002).
81. There was one run that was excited to a continuum state. This represents a rare fluctuation since the average oscillator strength for a continuum transition is two orders of magnitude smaller than the p-transitions; however, in this particular case, the continuum oscillator strength was 1/3 that of the CTTS transition. Regardless, the long time behavior of this trajectory is indistinguishable from the others.
82. D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, Oxford, 1987).
83. We take the reversible work theorem, which is well defined for a classical system, as an ansatz for our mixed QM/CM system.
84. Using a longer-time cutoff did not have any apparent effect on the PMF beyond the introduction of additional noise due to poorer statistics.
85. M. Maroncelli and G. R. Fleming, J. Chem. Phys. 86, 6221 (1987).
86. L. Laaksonen, J. Mol. Graph 10, 33 (1992)
87. D. L. Bergman, L. Laaksonen, and A. Laaksonen, J. Mol. Graphics Modell. 15, 310 (1997).
88. D. Aherne, V. Tran, and B. J. Schwartz, J. Phys. Chem. B 104, 5382 (2000)
89. V. Tran and B. J. Schwartz, ibid. 103, 5570 (1999).
90. The potential was strengthened by a constant, V(r) → α V(r), but had the same functional form as Eqs. (1)-(2).
91. L. Kevan, Acc. Chem. Res. 14, 138 (1981).