Time-dependent density functional study of excimers and exciplexes of organic molecules

Chemical Physics

Volumn 343, Issue 2-3, 2008, Pages 362-371

  Huenerbein, Robert ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Excimers; Exciplexes; Excited states; Exciton coupling; TD DFT

Indexed keywords

EID: 38649130206     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.08.005     Document Type: Article

References (63)

1. Stevens B. Nature 192 (1961) 725
2. Förster T., and Kasper K. Z. Phys. Chem. 1 (1954) 275
3. Birks J., and Christophorou L. Proc. R. Soc. London, Ser. A 274 (1963) 552
4. Birks J., and Christophorou L. Proc. R. Soc. London, Ser. A 277 (1964) 571
5. Birks J., Braga C., and Lumb M. Proc. R. Soc. London, Ser. A 283 (1965) 83
6. Taniguchi Y., Nishina Y., and Mataga N. Bull. Chem. Soc. Jpn. 45 (1972) 764
7. Brennecke J., Tomasko D., and Eckert C. J. Phys. Chem. 94 (1990) 7692
8. Birks J.B. Photophysics of Aromatic Molecules (1970), Wiley, London
9. Turro N.J. Modern Molecular Photochemistry (1991), University Science Books, Sausalito, CA
10. Stone A.J. The Theory of Intermolecular Forces (1997), Oxford University Press, Oxford
11. Kasha M., Rawls H.R., and El-Bayoumi M. Pure Appl. Chem. 11 (1965) 371
12. Grimme S. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry vol. 20 (2004), Wiley-VCH, New York 153
13. Christiansen O., Koch H., and Jørgensen P. Chem. Phys. Lett. 243 (1995) 409
14. Cohen J., and Schneider B. J. Chem. Phys. 61 (1974) 3230
15. Grein F., Peyerimhoff S., and Buenker R. J. Chem. Phys. 82 (1985) 353
16. Grein F., and Peyerimhoff S. J. Chem. Phys. 87 (1987) 4684
17. Olaso-Gonzalez O., Roca-Sanjuan D., Serrano-Andres L., and Merchan M. J. Chem. Phys. 125 (2006) 231102
18. In: Marques M., Ulrich C., Nagueira F., Rubio A., Burke K., and Gross E. (Eds). Time-Dependent Density Functional Theory. Lecture Notes in Physics vol. 706 (2006), Springer, Berlin, Heidelberg
19. Amicangelo J. J. Phys. Chem. A 109 (2005) 9174
20. Rocha-Rinza T., DeVico L., Veryazov V., and Roos B.O. Chem. Phys. Lett. 426 (2006) 268
21. Furche F., and Ahlrichs R. J. Chem. Phys. 117 (2002) 7433
22. Zhang R.B., and Eriksson L.A. J. Phys. Chem. B 110 (2006) 7556
23. Hobza P., Sponer J., and Reschel T. J. Comput. Chem. 11 (1995) 1315
24. Allen M., and Tozer D.J. J. Chem. Phys. 117 (2002) 11113
25. Kristyan S., and Pulay P. Chem. Phys. Lett. 229 (1994) 175
26. Grimme S. J. Comput. Chem. 25 (2004) 1463
27. Grimme S. J. Comput. Chem. 27 (2006) 1787
28. Grimme S., Antony J., Schwabe T., and Mück-Lichtenfeld C. Org. Biomol. Chem. 5 (2007) 741
29. Dreuw A., and Head-Gordon M. Chem. Rev. 105 (2005) 4009
30. Tozer D.J., Amos R.D., Handy N., Roos B., and Serrano-Andres L. Mol. Phys. 97 (1999) 859
31. Dreuw A., Weisman J.L., and Head-Gordon M. J. Chem. Phys. 119 (2003) 2943
32. Sobolewski A., and Domcke W. Chem. Phys. 294 (2003) 73
33. Dreuw A., and Head-Gordon M. J. Am. Chem. Soc. 126 (2004) 4007
34. Becke A.D. Phys. Rev. A 38 (1988) 3098
35. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
36. Becke A.D. J. Chem. Phys. 98 (1993) 1372
37. Grimme S., and Waletzke M. J. Chem. Phys. 111 (1999) 5645
38. Dierksen M., and Grimme S. J. Phys. Chem. A 108 (2004) 10225
39. Ahlrichs R., Bär M., Häser M., Horn H., and Kölmel C. Chem. Phys. Lett. 162 (1989) 165
40. TURBOMOLE, version 5.7: R. Ahlrichs et al., Universität Karlsruhe 2003. See .
41. Eichkorn K., Treutler O., Öhm H., Häser M., and Ahlrichs R. Chem. Phys. Lett. 242 (1995) 283
42. Eichkorn K., Weigend F., Treutler O., and Ahlrichs R. Theor. Chem. Acc. 97 (1997) 119
43. Bauernschmitt R., Häser M., Treutler O., and Ahlrichs R. Chem. Phys. Lett. 264 (1997) 573
44. Hättig C., and Weigend F. J. Chem. Phys. 113 (2000) 5154
45. Weigend F., Furche F., and Ahlrichs R. J. Chem. Phys. 119 (2003) 12753
46. Kendall R., Dunning T., and Harrison R. J. Chem. Phys. 96 (1992) 6796
47. Woon D., and Dunning T. J. Chem. Phys. 100 (1994) 2975
48. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
49. C. Kind, M. Reiher, J. Neugebauer, B.A. Hess, SNF Version 2.2.1, Universität Erlangen, 2002 (modified by M. Dierksen, Universität Münster, 2007).
50. C.E. Moore, U.S. Natl. Bur. Stand. Circ. No. 467, vol. I, 1949.
51. C.E. Moore, U.S. Natl. Bur. Stand. Circ. No. 467, vol. II, 1952.
52. Hiraya A., and Shobatake K. J. Chem. Phys. 94 (1991) 7700
53. Parac M., and Grimme S. Chem. Phys. 292 (2003) 11
54. Cundall R., and Robinson D. J. Chem. Soc., Faraday Trans. 2 68 (1972) 1133
55. Sinnokrot M.O., Valeev E.F., and Sherrill C.D. J. Am. Chem. Soc. 124 (2002) 10887
56. Hirayama F., and Lipsky S. J. Chem. Phys. 51 (1969) 1939
57. NIST Standard Reference Database. See .
58. Birks J., Dyson D., and Munro I. Proc. R. Soc. London, Ser. A 275 (1963) 575
59. Döler E., and Föster T. Z. Phys. Chem. N.F. 34 (1962) 132
60. Birks J., and Christophorou L. Spectrochim. Acta 19 (1963) 401
61. Birks J., Lumb M., and Munro H. Proc. R. Soc. London, Ser. A 280 (1964) 289
62. Zingher E., Kendler S., and Haas Y. Chem. Phys. Lett. 254 (1996) 213
63. Syage J., AlAdel F., and Zewail A. Chem. Phys. Lett. 103 (1983) 15