Potential energy surfaces and dynamical behavior of two rigidly linked bichromophoric molecules studied by CASSCF computations and Ab initio classical trajectory simulations

Journal of Physical Chemistry A

Volumn 106, Issue 17, 2002, Pages 4358-4367

  Jolibois, Franck ^a   Bearpark, Michael J ^b   Robb, Michael A ^b  

^a European Theoretical Spectroscopy Facility   (France)

^b KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHROMOPHORES; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; POTENTIAL ENERGY;

AB INITIO CLASSICAL TRAJECTORY SIMULATION; BICHROMOPHORIC MOLECULES; INTRAMOLECULAR ELECTRONIC ENERGY TRANSFER; POTENTIAL ENERGY SURFACES;

MOLECULAR DYNAMICS;

EID: 0037007794     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp015570f     Document Type: Article

References (53)

1. Speiser, S. Chem. Rev. 1996, 96, 1953-1976.
2. Förster, Th. Ann. Phys. (Leipzig) 1948, 2, 5.
3. Förster, Th. Discuss. Faraday Soc. 1959, 27, 7.
4. Förster, Th. In Modern quantum chemistry; Sinanoglu, O., Ed.; Academic Press: New York, 1968; Vol. 3, p 93.
5. Dexter, D. L. J. Chem. Phys. 1953, 5, 836-850
6. McConnell, H. M. J. Chem. Phys. 1961, 35, 508.
7. Hoffmann, R.; Imamura, A.; Hehre, W. J. J. Am. Chem. Soc. 1967, 90, 1499.
8. Hoffmann, R. Acc. Chem. Res. 1971, 4, 19.
9. Jordan, K. D.; Paddon-Row, M. N. Chem. Rev. 1992, 92, 395.
10. Paddon-Row, M. N. Acc. Chem. Res. 1982, 15, 245.
11. Paddon-Row, M. N.; Jordan, K. D. In Modern models of bonding and delocalization; Liebman, J. F., Ed.; VCH: New York, 1988.
12. Paddon-Row, M. N.; Wong, S. S.; Jordan, K. D. J. Am. Chem. Soc. 1990, 112, 1710.
13. Shephard, M. J.; Paddon-Row, M. N.; Jordan, K. D. J. Am. Chem. Soc. 1994, 116, 5328.
14. Monberg, E. M.; Kopelman, R. Chem. Phys. Lett. 1978, 58, 492.
15. Klafter, J.; Jortner, J. Chem. Phys. Lett. 1978, 60, 5.
16. Schippers, P. H.; Dekkers, H. P. J. M. J. Am. Chem. Soc. 1983, 105, 145-146.
17. Lissi, E. A.; Encinas, M. V.; Castañeda, F.; Olea, F. A. J. Phys. Chem. 1980, 84, 251-255.
18. Teller, E. Isr. J. Chem. 1969, 7, 227-235.
19. Zimmerman, H. E. J. Am. Chem. Soc. 1966, 88, 1566-1567.
20. Michl, J. J. Mol. Photochem. 1972, 243-255.
21. Bernardi, F.; Olivucci, M.; Robb, M. A. Chem. Soc. Rev. 1996, 25, 321-328.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E. Jr.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J. Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
23. Roos, B. O. In Adv. Chem. Phys. (Ab initio methods in quantum chemistry, vol. II); Lawley, K. P., Ed.; Wiley: New York, 1987; Vol. 69, p 399-446.
24. Merchan, M.; Roos, B. O.; McDiarmid, R.; Xing, X. J. Chem. Phys. 1996, 104, 1791-1804.
25. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619.
26. Nelson, R.; Pierce, L. J. Mol. Spectrosc. 1965, 18, 344.
27. Huebner, R. H.; Celotta, R. J.; Mielczarek, S. R.; Kuyatt, C. E. J. Chem. Phys. 1973, 59, 5434.
28. Walzl, K. N.; Koerting, C. F.; Kuppermann, A. J. Chem. Phys. 1987, 87, 3796.
29. Allinger, N. L.; Stuart, T. W.; Tai, J. C. J. Am. Chem. Soc. 1968, 90, 2809.
30. Baba, M.; Hanazaki, I.; Nagashima, U. J. Chem. Phys. 1985, 82, 3938.
31. Xing, X.; McDiarmid, R.; Philis, J. G.; Goodman, L. J. Chem. Phys. 1993, 99, 7565.
32. Basch, H.; Robin, M. B.; Kuebler, N. A. J. Chem. Phys. 1967, 47, 1201.
33. Cossi, M.; Barone, V. J. Chem. Phys. 2000, 112, 2427-2435.
34. Sakurai, H.; Kato, S. J. Mol. Struct. (THEOCHEM) 1999, 461-462, 145-152.
35. Frank, I.; Hutter, J.; Marx, D.; Parrinello, M. J. Chem. Phys. 1998, 108, 4060-069.
36. Klessinger, M.; Pötter, T.; Wüllen, C. V. Theor. Chim. Acta 1991, 80, 1.
37. Description of basis sets can be found in the following: Foresman, J. B.; Frisch, A. E. In Exploring chemistry with electronic structure methods, 2nd Ed.; Gaussian Inc: Pittsburgh, 1998.
38. Takagi, K.; Oka, T. J. Phys. Soc. Jpn. 1963, 18, 1174.
39. Hubbard, L. M.; Bocian, D. F.; Birge, R. R. J. Am. Chem. Soc. 1981, 103, 3313.
40. Andersson, K.; Malmqvist, P.-Å Roos, B. O.; Salej, A. J.; Wolinski K. J. Phys. Chem. 1990, 94, 5483.
41. Andersson, K.; Malmqvist, P.-Å Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
42. McDouall, J. J.; Peasley, K.; Robb, M. A. Chem. Phys. Lett. 1988, 148, 183.
43. Miralles, J.; Castel, O.; Cabayol, R.; Malrieu, J. P. Chem. Phys. 1993, 172, 39.
44. Sanz, J. F.; Malrieu, J. P. J. Phys. Chem. 1993, 97, 99.
45. Ben Amor, N.; Maynau, D. Chem. Phys. Lett. 1998, 286, 211-220.
46. Chen, W.; Hase, W. L.; Schlegel, H. B. Chem. Phys, Lett. 1994, 228, 436-442.
47. McWeeny, R. In Methods of molecular quantum mechanics, 2nd ed.; Academic Press: New York, 1992; p 514-516.
48. Scholes, G. D.; Ghiggino, K. P.; Oliver, A. M.; Paddon-Row, M. N. J. Am. Chem. Soc. 1993, 115, 4345-4349.
49. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram, A. J. Am. Chem. Soc. 1990, 112, 4206.
50. Fulton, R. L.; Gouterman, M. J. Chem. Phys. 1961, 35, 1059.
51. Scholes, G.D.; Ghiggino, K. P. J. Chem. Phys. 1994, 101, 1251-1261.
52. Blancafort, L.; Jolibois, F.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 2001, 123, 722-732.
53. Jolibois, F.; Bearpark, M. J.; Klein, S.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 2000, 122, 5801-5810.