Restricted open-shell Kohn-Sham theory for π-π * Transitions. III. Dynamics of aggregates

Journal of Chemical Physics

Volumn 122, Issue 1, 2005, Pages

  Nonnenberg, Christel ^a   Bräuchle, Christoph ^a   Frank, Irmgard ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

KOHN-SHAN THEORY; MOLECULAR DYNAMIC SIMULATIONS; PERIODIC BOUNDARY CONDITIONS; WAVE FUNCTIONS;

AGGREGATES; BOUNDARY CONDITIONS; COMPUTER SIMULATION; ELECTRIC EXCITATION; THEOREM PROVING;

MOLECULAR DYNAMICS;

EID: 22944469460     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1829053     Document Type: Article

References (42)

1. B. Stevens and E. Hutton, Nature (London) 186, 1045 (1960).
2. Th. Förster, Angew. Chem. 10, 364 (1969).
3. N. J. Turro, Modern Molecular Photochemistry (The Benjamin/Cummings, California, 1978), pp. 135-146.
4. K. S. Law, M. Schauer, and E. R. Bernstein, J. Chem. Phys. 81, 4871 (1984).
5. K. O. Börnsen, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 85, 1726 (1986).
6. K. O. Börnsen, S. H. Lin, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 90, 1299 (1989).
7. H. Saigusa and M. J. Itoh, J. Phys. Chem. 89, 5486 (1985).
8. H. Saigusa, S. Sun, and E. C. Lim, J. Phys. Chem. 96, 2083 (1992).
9. H. Saigusa and E. C. Lim, Acc. Chem. Res. 29, 171 (1996).
10. T. Hirata, H. Ikeda, and H. Saigusa, J. Phys. Chem. A 103, 1014 (1999).
11. H. Saigusa and E. C. Lim, J. Chem. Phys. 103, 8793 (1995).
12. H. Saigusa and E. C. Lim, Chem. Phys. Lett. 336, 65 (2001).
13. H. Saigusa, M. Morohoshi, and S. Tsuchiya, J. Phys. Chem. A 105, 7334 (2001).
14. D. A. Labianca, G. N. Taylor, and G. S. Hammond, J. Am. Chem. Soc. 94, 3679 (1972).
15. X. Wang, W. G. Kofron, S. Kong, C. S. Rajesh, D. A. Modarelli, and E. C. Lim, J. Phys. Chem. A 104, 1461 (2000).
16. R. A. Caldwell and D. Creed, Acc. Chem. Res. 13, 45 (1980).
17. T. Azumi and H. Azumi, Bull. Chem. Soc. Jpn. 40, 279 (1967).
18. D. B. Chesnut, C. J. Fritchie, and H. E. Simmons, J. Chem. Phys. 42, 1127 (1965).
19. A. K. Chandra and E. C. Lim, J. Chem. Phys. 48, 2589 (1968).
20. B. N. Srinivasan, J. V. Russell, and S. P. McGlynn, J. Chem. Phys. 48, 1931 (1968).
21. V. I. Danilov, O. N. Slyusarchuk, and J. L. Alderfer, Chem. Phys. Lett. 209, 519 (1993).
22. A. L. East and E. C. Lim, J. Chem. Phys. 113, 8981 (2000).
23. B. Durbeej and L. A. Eriksson, J. Photochem. Photobiol., A 152, 95 (2002).
24. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
25. S. Grimm, C. Nonnenberg, and I. Frank, J. Chem. Phys. 119, 11574 (2003).
26. C. Nonnenberg, S. Grimm, and I. Frank, J. Chem. Phys. 119, 11585 (2003).
27. CPMD, Copyright IBM Zurich Research Laboratory and MPI für Festkörperforschung 1997-2001.
28. D. Marx and J. Hutter, Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (John von Neumann Institute for Computing, NIC series, Jülich, 2000), Vol. 1, pp. 301-449.
29. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
30. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
31. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
32. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., GAUSSIAN 98, Revision A.11.3, Gaussian, Inc., Pittsburgh, PA, 2002.
34. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
35. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
36. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
37. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
38. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
39. M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys. 117, 6010 (2002).
40. A movie of the simulation can be viewed at http://www.cup.uni-muenchen. de/pc/frank/
41. D. L. Dexter, J. Chem. Phys. 21, 836 (1953).
42. C.-P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105, 451 (2001).