Response properties of furan homologues by time-dependent density functional theory

Journal of Physical Chemistry A

Volumn 106, Issue 43, 2002, Pages 10380-10390

  Hieringer, Wolfgang ^a   Van Gisbergen, Stan J A ^a   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

HETEROCYCLES;

DIMERS; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

AROMATIC HYDROCARBONS;

EID: 0037206798     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0208485     Document Type: Article

References (64)

1. Günter, P., Ed. Nonlinear Optical Effects and Materials; Springer: Berlin, 2000.
2. Prasad, P.N.; Williams, D.J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; John Wiley & Sons: New York, 1991.
3. Fringuelli, F.; Marino, G.; Taticchi, A.; Grandolini, G. J. Chem. Soc., Perkin Trans. 1973, 332.
4. Kamada, K.; Ueda, M.; Sakaguchi, T.; Ohta, K.; Fukumi, T. J. Opt. Soc. Am. B 1998, 15, 838.
5. Kamada, K.; Sugino, T.; Ueda, M.; Tawa, K.; Shimizu, Y.; Ohta, K. Chem. Phys. Lett. 1999, 302, 615.
6. Kamada, K.; Ueda, M.; Nagao, H.; Tawa, K.; Sugino, T.; Shmizo, Y.; Ohta, K. J. Phys. Chem. A 2000, 104, 4723.
7. Ohta, K.; Tanaka, T.; Kiyohara, K.; Tawa, K.; Kamada, K. Synth. Met. 2000, 115, 185.
8. Millefiori, S.; Alparone, A. Chem. Phys. Lett. 2000, 332, 175.
9. Millefiori, S.; Alparone, A. Phys. Chem. Chem. Phys. 2000, 2, 2495.
10. Casida, M.E. In Recent Advances in Density Functional Methods; Chong, D.P., Ed.; World Scientific: Singapore, 1995; Vol. 1, pp 155.
11. Gross, E.K.U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
12. van Gisbergen, S.J.A.; Snijders, J.G.; Baerends, E.J. J. Chem. Phys. 1998, 109, 10644.
13. van Gisbergen, S.J.A.; Snijders, J.G.; Baerends, E.J. Comput. Phys. Commun. 1999, 118, 119.
14. Karna, S.P.; Dupnis, M. J. Comput. Chem. 1991, 12, 487.
15. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
16. Bauernschmitt, R.; Häser, M.; Treutler, O.; Ahlrichs, R. Chem. Phys. Lett. 1997, 264, 573.
17. Ceperly, D.M.; Alder, B.J. Phys. Rev. Lett. 1980, 45, 566.
18. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
19. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
20. Perdew, J.P. Phys. Rev. B 1986, 33, 8822; (erratum) Phys. Rev. B 1986, 34, 7406.
21. van Leeuwen, R.; Baerends, E.J. Phys. Rev. A 1994, 49, 2421.
22. Gritsenko, O.V.; Schipper, P.R.T.; Baerends, E.J. Chem. Phys. Lett. 1999, 302, 199.
23. Grüning, M.; Gritsenko, O.V.; van Gisbergen, S.J.A.; Baerends, E.J. J. Chem. Phys. 2001, 114, 652.
24. Derrick, P.J.; Asbrink, L.; Edqvist, O.; Jonsson, B.-Ö.; Lindholm, E. Int. J. Mass Spectrom. Ion Phys. 1971, 6, 161.
25. Derrick, P.J.; Asbrink, L.; Edqvist, O.; Jonsson, B.-Ö.; Lindholm, E. Int. J. Muss Spectrom. Ion Phys. 1971, 6, 177.
26. Distefano, G.; Pignataro, S.; Innorta, G.; Fringuelli, F.; Marino, G.; Taticchi, A. Chem. Phys. Lett. 1973, 22, 132.
27. Fringuelli, F.; Marino, G.; Taticchi, A.; Distefano, G.; Colonna, F.P.; Pignataro, S. J. Chem. Soc., Perkin Trans. 2 1976, 276.
28. Cohen, H.D.; Roothaan, C.C.J. J. Chem. Phys. 1965, 43, S34.
29. Bishop, D.M.; Kee, D.W.D. J. Chem. Phys. 1996, 104, 9876.
30. Shelton, D.P. J. Chem. Phys. 1986, 84, 404.
31. van Lenthe, E.; Baerends, E.J.; Snijders, J.G. J. Chem. Phys. 1993, 99, 4597.
32. Bardo, R.D.; Ruedenberg, K. J. Chem. Phys. 1973, 59, 5956.
33. Chong, D.P. Unpublished.
34. Kaufmann, K.; Baumeister, W.; Jungen, M. J. Phys. B: At. Mol. Opt. Phys. 1989, 22, 2223.
35. Guan, J.G.; Duffy, P.; Carter, J.T.; Chong, D.P.; Casida, K.C.; Casida, M.E.; Wrinn, M. J. Chem. Phys. 1993, 98, 4753.
36. Zeiss, G.D.; Scott, W.R.; Suzuki, N.; Chong, D.P.; Langhoff, S.R. Mol. Phys. 1979, 37, 1543.
37. te Velde, G.; Bickelhaupt, F.M.; Baerends, E.J.; Guerra, C.F.; van Gisbergen, S.J.A.; Snijders, J.G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
38. Modeli, A.; Guerra, M.; Jones, D.; Distefano, G.; Irgolic, K.J.; French, K.; Pappalardo, G.C. Chem. Phys. 1984, 88, 455.
39. Norden, B.; Håkansson, R.; Pedersen, P.B.; Thulstmp, E.W. Chem. Phys. 1978, 33, 355.
40. Flicker, W.M.; Mosher, O.A.; Kuppermann, A. J. Chem. Phys. 1976, 64, 1315.
41. Cooper, C.D.; Williamson, A.D.; Miller, J.C.; Compton, R.N. J. Chem. Phys. 1980, 73, 1527.
42. Roebber, J.L.; Gerrity, D.P.; Hemley, R.; Vaida, V. Chem. Phys. Lett. 1980, 75, 104.
43. Palmer, M.H.; Walker, I.C.; Guest, M.F. Chem. Phys. 1999, 241, 275.
44. Varsanyi, G.; Nyulazi, L.; Vezpremi, T.; Narisawa, T. J. Chem. Soc., Perkin Trans. 2 1982, 761.
45. Lonardo, G.D.; Galloni, G.; Trombetfi, A.; Zauli, C. J. Chem. Soc., Faraday Trans. 2 1972, 2009.
46. Trombetti, A.; Zauli, C. J. Chem. Soc. A 1967, 1106.
47. Wan, J.; Meller, J.; Hada, M.; Ehara, M.; Nakatsuji, H. J. Chem. Phys. 2000, 113, 7853.
48. Wan, J.; Hada, M.; Ehara, M.; Nakatsuji, H. J. Chem. Phys. 2001, 114, 842.
49. Serrano-Andres, L.; Merchan, M.; Nebot-Gil, I.; Roos, B.O.; Fülscher, M. J. Am. Chem. Soc. 1993, 115, 6184.
50. Serrano-Andres, L.; Merchan, M.; Fülscher, M.; Roos, B.O. Chem. Phys. Lett. 1993, 211, 125.
51. Christiansen, O.; Jorgensen, P. J. Am. Chem. Soc. 1998, 120, 3423.
52. Christiansen, O.; Halkier, A.; Koch, H.; Jorgensen, P. J. Chem. Phys. 1998, 108, 2801.
53. Palmer, M.H.; Walker, I.C.; Ballard, C.C.; Guest, M.F. Chem. Phys. 1995, 192, 111.
54. Trofimov, A.B.; Schirmer, J. Chem. Phys. 1997, 224, 175.
55. Tozer, D.J.; Amos, R.D.; Handy, N.C.; Roos, B.O.; Serrano-Andres, L. Mol. Phys. 1999, 97, 859.
56. Almbladh, C.-O.; von Barth, U. Phys. Rev. B 1985, 31, 3231.
57. Perdew, J.P.; Parr, R.G.; Levy, M.; Balduz, J.L. Phys. Rev. Lett. 1982, 49, 1691.
58. Chong, D.P. Can. J. Chem. 1995, 73, 79.
59. van Gisbergen, S.J.A.; Snijders, J.G.; Baerends, E.J. J. Chem. Phys. 1998, 109, 10657.
60. Orr, B.J.; Ward, J.F. Mol. Phys. 1971, 20, 513.
61. Bredas, J.L.; Adant, C.; Tackx, P.; Persoons, A.; Pierce, B.M. Chem. Rev. 1994, 94, 243.
62. Fringuelli, F.; Taticchi, A. J. Chem. Soc., Perkin Trans. 1 1972, 199.
63. Bondi, A. J. Phys. Chem. 1964, 68, 441.
64. Nakano, H.; Tsuneda, T.; Hashimoto, T.; Hirao, K. J Chem. Phys. 1996, 104, 2312.