The vibronic structure of electronic absorption spectra of large molecules: A time-dependent density functional study on the influence of "Exact" hartree-fock exchange

Journal of Physical Chemistry A

Volumn 108, Issue 46, 2004, Pages 10225-10237

  Dierksen, Marc ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; FREE RADICALS; GROUND STATE; NEGATIVE IONS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

EXCITATION ENERGIES; EXCITED-STATE GEOMETRY; VIBRONIC STRUCTURES;

MOLECULAR DYNAMICS;

EID: 9944259945     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047289h     Document Type: Article

References (87)

1. Casida, M. E. Time-dependent density functional response theory for molecules. In Recent advances in density functional methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1.
2. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Density functional theory. Top. Curr. Chem. 1996, 181, 81.
3. Bauernschmitt. R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
4. Casida, M. E.; Jamorski, C; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
5. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180.
6. Sobolewski, A. L.; Domcke, W. Chem. Phys. 2003, 294, 73.
7. Dreuw, A.; Fleming, G. R.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2003, 5, 3247.
8. Dreuw. A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943.
9. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 726, 4007.
10. Grimme, S.; Parac, M. Chem. Phys. Chem. 2003, 4, 292.
11. Parac, M.; Grimme, S. Chem. Phys. 2003, 292, 11.
12. Cai, Z.-L; Sendt, K.; Reimers, J. R. J. Chem. Phys. 2002, 117, 5543.
13. Van Caillie, C.; Amos. R. D. Chem. Phys. Lett. 1999, 308, 249.
14. Van Caillie, C.; Amos, R. D. Chem. Phys. Lett. 2000, 317, 159.
15. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433.
16. Dierksen, M.; Grimme, S. J. Chem. Phys. 2004, 720, 3544.
17. Due to a programming error in one of our programs, the progression of the nontotally symmetric normal mode calculated with B3-LYP in ref 16 was overestimated. The corrected spectrum is included in this publication.
18. Stratmann, R. E.; Scuseria. G. E.; Frisch, M. J. J. Chem. Phys. 1998, 709, 8218.
19. Ahlrichs, R.; Bär, M.; Baron, H.-P.; Bauernschmitt, R.; Böcker, S.; Ehrig, M.; Eichkorn, K.; Elliott, S.; Furche, F.; Haase, F.; Häser, M.; Horn, H.; Huber, C.; Huniar, U.; Kattannek, M.; Kölmel, C.; Kollwitz, M.; May, K.; Ochsenfeld, C.; Öhm, H.; Schäfer, A.; Schneider, U.; Treutler, O.; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H. TURBOMOLE, version 5.6; Universität Karlsruhe: Karlsruhe, 2003.
20. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
21. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
22. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
23. Lee. C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
25. Slater, J. C. Phys. Rev. 1951, 81, 385.
26. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
27. Perdew. J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
29. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996,705, 9982.
30. Eichkorn, K.; Treutler. O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652.
31. Eichkorn. K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Act: 1997, 97, 119.
32. Bauernschmitt, R.; Häser, M.; Treutler, O.; Ahlrichs, R. Chem. Phys. Lett. 1997, 264, 573.
33. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
34. The excited-state TDDFT gradient, using the RI approximation, has been kindly provided by F. Furche (unpublished, appearing in TURBOMOLE 5.7).
35. Neugebauer. J.; Reiher, M.; Kind, C.; Hess, B. A. J. Comput. Chem. 2002, 23, 895.
36. Kind. C.; Reiher. M.; Neugebauer, J.; Hess, B. A. SNF, version 2.2.1; Universität Erlangen: Erlangen, 2002.
37. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
38. Dierksen, M. FCfast, version 0.9; Universitåt Münster: Münster, 2003.
39. One can, however, not definitely exclude the possibility that an accurate (nonharmonic) treatment of the double minimum potentials might give an even better agreement with the experimental spectra.
40. Ferguson, J.; Reeves, L. W.; Schneider, W. G. Can. J. Chem. 1957, 35, 1117.
41. Berlman. I. B. Fluorescence Spectra of Aromatic Molecules, 2nd ed.; Academic Press: New York, 1971.
42. Platt, J. R. J. Chem. Phys. 1949, 17, 484.
43. Schäfer. A.; Horn. H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
44. Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys. 2003, 119, 12753.
45. Halasinski, T. M.; Weisman, J. L.; Ruiterkamp, R.; Lee, T. J.; Salama, F.; Head-Gordon, M. J. Phys. Chem. A 2003, 707, 3660.
46. Karabunarliev, S.; Gherghel, L.; Koch, K.-H.; Baumgarten, M. Chem. Phys. 1994, 789, 53.
47. Grimme, S. Chem. Phys. Lett. 1993, 201, 67.
48. Scholz, R.; Kobitski, A. Yu.; Kampen, T. U.; Schreiber, M.; Zahn, D. R. T.; Jungnickel, G.; Elstner, M.; Sternberg, M.; Frauenheim, Th. Phys. Rev. B 2000, 61, 13659.
49. Sterzel, M.; Andrzejak, M.; Pawlikowski. M. T.; Gawronski, J. Chem. Phys. 2004, 300, 93.
50. Kohler, B. E.; Schilke, D. E. J. Chem. Phys. 1987, 86, 5214.
51. Slepkov, A. D.; Hegmann, F. A.; Eisler, S.; Elliot, E.; Tykwinski, R. R. J. Chem. Phys. 2004, 120, 6807.
52. 81 is not included in our simulations and has to be taken into account when comparing the spectra.
53. Shima, S.; Ilagun, R. P.; Gillespie, N.; Sommer, B. J.; Hiller, R. G.; Sharpies, F. P.; Frank, H. A.; Birge, R. R. J. Phys. Chem. A 2003, 107, 8052.
54. Dyck, R. H.; McClure, D. S. J. Chem. Phys. 1962, 36, 2326.
55. Oelkrug, D.; Egelhaaf, H.-J.; Gierschner, J.; Tompert, A. Synth. Met. 1996, 76, 249.
56. Pocius, A. V.; Yardley, J. T. J. Am. Chem. Soc. 1973, 95, 721.
57. Radziszewski, J. G.; Gil, M.; Gorski, A.; Spanget-Larsen, J.; Waluk, J.; Mróz, B. J. J. Chem. Phys. 2001, 115, 9733.
58. Shida, T.; Hanazaki, I. Bull. Chem. Soc. Jpn. 1970, 43, 646.
59. Andrews, L: Kelsall, B. J.; Blankenship, T. A. J. Phys. Chem. 1982, 86, 2916.
60. Salama, F.; Joblin, C.; Allamandola, L. J. J. Chem. Phys. 1994, 101, 10252.
61. The nonzero baseline observed in the experiment is not included in our simulations and has to be taken into account when comparing the spectra.
62. Pino, T.; Bréchignac, Ph.; Dartois, E.; Demyk, K.; d'Hendecourt, L. Chem. Phys. Lett. 2001, 339, 64.
63. Jeanmaire, D. L.; Van Duyne, R. P. J. Am. Chem. Soc. 1976, 98, 4029.
64. Shida, T. Electronic Absorption Spectra of Radical Ions; Elsevier: Amsterdam, 1988.
65. Makowski, M.; Pawlikowski, M. T. Chem. Phys. Lett. 2004, 388, 367.
66. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
67. Treitel, N.; Shenhar, R.; Aprahamian, I.; Sheradsky, T.; Rabinovitz, M. Phys. Chem. Chem. Phys. 2004, 6, 1113.
68. Andruniow, T.; Pawlikowski. M.; Zgierski, M. Z. J. Phys. Chem. A 2000, 104, 845.
69. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129.
70. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425.
71. Sakamoto, Y.; Suzuki, T.; Kobayashi. M.; Gao, Y.; Fukai, Y.; Inoue, Y.; Sato, F.; Tokito, S. J. Am. Chem. Soc. 2004, 126, 8138.
72. Nijegorodov, N.; Mabbs, R.; Downey, W. S. Spectrochim. Acta. Part A 2001, 57, 2673.
73. Grimme, J.; Scherf, U. Macromol. Chem. Phys. 1996, 197, 2297.
74. Lou, Y.; Chang, J.; Jorgensen, J.; Lemal, D. M. J. Am. Chem. Soc. 2002, 124, 15302.
75. Hurst, J. K.; Wormell, P.; Krausz, E.; Lacey, A. R. Chem. Phys. 1999, 246, 229.
76. Ohshima, Y.; Fujii, T.; Fujita, T.; Inaba, D.; Baba, M. J. Phys. Chem. A 2003, 707, 8851.
77. Mazaki, Y.; Kobayashi, K. Tetrahedron Lett. 1989, 30, 3315.
78. Quo, X.; Gan, Z.; Luo, H.; Araki, Y.; Zhang, D.; Zhu, D.; Ito, O. J. Phys. Chem. A 2003, 107, 9747.
79. Takeuchi, S.; Tahara, T. J. Chem. Phys. 2004, 120, 4768.
80. Luňák, S., Jr.; Nepraš, M.; Hrdina, R.; Mustroph, H. Chem. Phys. 1994, 184, 255.
81. Leopold, D. G.; Vaida, V.; Granville, M. F. J. Chem. Phys. 1984, 81, 4210.
82. Itoh, T. J. Chem. Phys. 2003, 779, 4516.
83. Bartocci, G.; Spalletti, A.; Becker, R. S.; Elisei, F.; Floridi, S.; Mazzucato, U. J. Am. Chem. Soc. 1999, 727, 1065.
84. Connors, R. E.; Ucak-Astarlioglu, M. G. J. Phys. Chem. A 2003, 707, 7684.
85. Szczepanski, J.; Vala, M.; Talbi, D.; Parisel, O.; Ellinger, Y. J. Chem. Phys. 1993, 98, 4494.
86. Shida, T.; Iwata, S.; Imamura, M. J. Phys. Chem. 1974, 78, 741.
87. Fabre, P.-L.; Dumestre, F.; Soula, B.; Galibert, A.-M. Electrochim, Acta 2000, 45, 2697.