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Chemical Physics

Volumn 292, Issue 1, 2003, Pages 11-21

A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons

(2) Parac, Maja a Grimme, Stefan a

a UNIVERSITY OF MÜNSTER (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

POLYCYCLIC AROMATIC HYDROCARBON;

ACCURACY; ARTICLE; CALCULATION; CORRELATION ANALYSIS; COVALENT BOND; ELECTRON; ENERGY YIELD; FUNCTIONAL ASSESSMENT; THEORY;

EID: 0037707298 PISSN: 03010104 EISSN: None Source Type: Journal
DOI: 10.1016/S0301-0104(03)00250-7 Document Type: Article

Times cited : (303)

References (37)

1
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864.
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

2
- 0042113153
- W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

3
- 0003849462
- R.F. Nalewajski (Ed.), Springer, Heidelberg
- E.K.U. Gross, J.F. Dobson, M. Petersilka, in: R.F. Nalewajski (Ed.), Density Functional Theory II, Springer Series in Topics in Current Chemistry, Band 181, Springer, Heidelberg, 1996.
- (1996) Density Functional Theory II, Springer Series in Topics in Current Chemistry , vol.181
- Gross, E.K.U.¹ Dobson, J.F.² Petersilka, M.³

4
- 0003759441
- d.P. Chong (Ed.), Band I, World Scientific, Singapore
- M.E. Casida, in: d.P. Chong (Ed.), Recent Advances in Density Functional Methods, Band I, World Scientific, Singapore, 1995.
- (1995) Recent Advances in Density Functional Methods
- Casida, M.E.¹

5
- 0011143186
- C. Jamorski, M.E. Casida, D.R. Salahub, J. Chem. Phys. 104 (1996) 5134.
- (1996) J. Chem. Phys. , vol.104 , pp. 5134
- Jamorski, C.¹ Casida, M.E.² Salahub, D.R.³

6
- 0030570285
- R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 256 (1996) 454.
- (1996) Chem. Phys. Lett. , vol.256 , pp. 454
- Bauernschmitt, R.¹ Ahlrichs, R.²

7
- 0037889247
- A. Görling, H.H. Heinze, S.P. Ruzankin, M. Staufer, N. Rösch, J. Chem. Phys. 110 (1999) 2785.
- (1999) J. Chem. Phys. , vol.110 , pp. 2785
- Görling, A.¹ Heinze, H.H.² Ruzankin, S.P.³ Staufer, M.⁴ Rösch, N.⁵

8
- 0035826453
- F. Furche, J. Chem. Phys. 114 (2001) 5982.
- (2001) J. Chem. Phys. , vol.114 , pp. 5982
- Furche, F.¹

9
- 0037173862
- M. Parac, S. Grimme, J. Phys. Chem. A 106 (2002) 6844.
- (2002) J. Phys. Chem. A , vol.106 , pp. 6844
- Parac, M.¹ Grimme, S.²

10
- 0035588096
- J. Fabian, Theor. Chem. Acc. 106 (2001) 199.
- (2001) Theor. Chem. Acc. , vol.106 , pp. 199
- Fabian, J.¹

11
- 0034090652
- F. Furche, R. Ahlrichs, A. Sobanski, F. Vögtle, C. Wachsman, E. Weber, S. Grimme, J. Am. Chem. Soc. 122 (2000) 1717.
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 1717
- Furche, F.¹ Ahlrichs, R.² Sobanski, A.³ Vögtle, F.⁴ Wachsman, C.⁵ Weber, E.⁶ Grimme, S.⁷

12
- 0035979142
- G. Ricciardi, A. Rosa, E.J. Baerends, J. Phys. Chem. A 105 (2001) 5242.
- (2001) J. Phys. Chem. A , vol.105 , pp. 5242
- Ricciardi, G.¹ Rosa, A.² Baerends, E.J.³

13
- 4243553426
- A.D. Becke, Phys. Rev. A 38 (1988) 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

14
- 5944261746
- J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

15
- 0000189651
- A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

16
- 33751157732
- P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

17
- 24544463188
- and references therein
- M. Levy, J.P. Perdew, V. Sahni, Phys. Rev. A 30 (1984) 2745 (and references therein).
- (1984) Phys. Rev. A , vol.30 , pp. 2745
- Levy, M.¹ Perdew, J.P.² Sahni, V.³

18
- 0000287603
- M.W. Casida, C. Jamorski, K.C. Casida, D.R. Salahub, J. Chem. Phys. 108 (1998) 4439.
- (1998) J. Chem. Phys. , vol.108 , pp. 4439
- Casida, M.W.¹ Jamorski, C.² Casida, K.C.³ Salahub, D.R.⁴

19
- 0000905794
- N.C. Handy, D. Tozer, J. Chem. Phys. 109 (1998) 10180.
- (1998) J. Chem. Phys. , vol.109 , pp. 10180
- Handy, N.C.¹ Tozer, D.²

20
- 0037438953
- F. Della Sala, A. Görling, Int. J. Quantum Chem. 91 (2002) 131.
- (2002) Int. J. Quantum Chem. , vol.91 , pp. 131
- Della Sala, F.¹ Görling, A.²

21
- 4243669339
- R. van Leeuwen, E.J. Baerends, Phys. Rev. A 49 (1994) 2421.
- (1994) Phys. Rev. A , vol.49 , pp. 2421
- Van Leeuwen, R.¹ Baerends, E.J.²

22
- 0037042636
- M. Grünning, O.V. Gritsenko, E.J. Baerends, J. Chem. Phys. 116 (2002) 9591.
- (2002) J. Chem. Phys. , vol.116 , pp. 9591
- Grünning, M.¹ Gritsenko, O.V.² Baerends, E.J.³

23
- 0037451468
- S. Grimme, M. Parac, Chem. Phys. Chem. Chem. Phys. Chem. 4 (2003) 292.
- (2003) Chem. Phys. Chem. Chem. Phys. Chem. , vol.4 , pp. 292
- Grimme, S.¹ Parac, M.²

24
- 0003456933
- Wiley, New York
- A. Streitwieser, Molecular Orbital Theory for Organic Chemists, Wiley, New York, 1961.
- (1961) Molecular Orbital Theory for Organic Chemists
- Streitwieser, A.¹

25
- 37049115248
- M.J.S. Dewar, N. Trinajstic, J. Chem. Soc. A 1 (1971) 1220.
- (1971) J. Chem. Soc. A , vol.1 , pp. 1220
- Dewar, M.J.S.¹ Trinajstic, N.²

26
- 0035134648
- J.C. Rienstra-Kiracofe, C.J. Barden, S.T. Brown, H.F. Schaefer III, J. Phys. Chem. A 105 (2001) 524.
- (2001) J. Phys. Chem. A , vol.105 , pp. 524
- Rienstra-Kiracofe, J.C.¹ Barden, C.J.² Brown, S.T.³ Schaefer H.F. III⁴

27
- 0031100902
- C.W. Bauschlicher Jr., S.R. Langhoff, S.A. Sandford, J. Phys. Chem. A 101 (1997) 2414.
- (1997) J. Phys. Chem. A , vol.101 , pp. 2414
- Bauschlicher C.W., Jr.¹ Langhoff, S.R.² Sandford, S.A.³

28
- 0034245554
- H.H. Heinze, A. Görling, N. Rösch, J. Chem. Phys. 113 (2000) 2088.
- (2000) J. Chem. Phys. , vol.113 , pp. 2088
- Heinze, H.H.¹ Görling, A.² Rösch, N.³

29
- 36849141854
- J.R. Platt, J. Chem. Phys. 17 (1949) 484.
- (1949) J. Chem. Phys. , vol.17 , pp. 484
- Platt, J.R.¹

30
- 0041941781
- Universität Karlsruhe
- R. Ahlrichs, M. Bär, H.-P. Baron, R. Bauernschmitt, S. Bbcker, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, H. Horn, C. Huber, U. Huniar, M. Kattannek, C. Kölmel, M. Kollwitz, K. May, C. Ochsenfeld, H. Öhm, A. Schäfer, U. Schneider, O. Treutler, M. von Arnim, F. Weigend, P. Weis, H. Weiss. TURBOMOLE (Vers. 5.5), Universität Karlsruhe, 2002.
- (2002) TURBOMOLE (Vers. 5.5)
- Ahlrichs, R.¹ Bär, M.² Baron, H.-P.³ Bauernschmitt, R.⁴ Bbcker, S.⁵ Ehrig, M.⁶ Eichkorn, K.⁷ Elliott, S.⁸ Furche, F.⁹ Haase, F.¹⁰ Häser, M.¹¹ Horn, H.¹² Huber, C.¹³ Huniar, U.¹⁴ Kattannek, M.¹⁵ Kölmel, C.¹⁶ Kollwitz, M.¹⁷ May, K.¹⁸ Ochsenfeld, C.¹⁹ Öhm, H.²⁰ more..

31
- 0039209924
- A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 100 (1994) 5829.
- (1994) J. Chem. Phys. , vol.100 , pp. 5829
- Schäfer, A.¹ Huber, C.² Ahlrichs, R.³

32
- 33746614482
- T.H. Dunning, J. Chem. Phys. 90 (1989) 1007.
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning, T.H.¹

33
- 0035796728
- F. Vögtle, A. Hiinten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A.-H. Parham, M. Knott, W.M. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Angew. Chem. Int. Ed. 40 (2001) 2468.
- (2001) Angew. Chem. Int. Ed. , vol.40 , pp. 2468
- Vögtle, F.¹ Hiinten, A.² Vogel, E.³ Buschbeck, S.⁴ Safarowsky, O.⁵ Recker, J.⁶ Parham, A.-H.⁷ Knott, M.⁸ Müller, W.M.⁹ Müller, U.¹⁰ Okamoto, Y.¹¹ Kubota, T.¹² Lindner, W.¹³ Francotte, E.¹⁴ Grimme, S.¹⁵

34
- 0004186990
- Wiley, New York
- J.B. Birks, Photophysics of Aromatic Molecules, Wiley, New York, 1970.
- (1970) Photophysics of Aromatic Molecules
- Birks, J.B.¹

35
- 0000527163
- K. Hirao, H. Nakano, K. Nakayama, J. Chem. Phys. 107 (1997) 9966.
- (1997) J. Chem. Phys. , vol.107 , pp. 9966
- Hirao, K.¹ Nakano, H.² Nakayama, K.³

36
- 33947092619
- P.C. Hiberty, C. Leforestier, J. Am. Chem. Soc. 100 (1977) 2012.
- (1977) J. Am. Chem. Soc. , vol.100 , pp. 2012
- Hiberty, P.C.¹ Leforestier, C.²

37
- 0038565486
- T.D. Bouman, B. Voigt, A.E. Hansen, J. Am. Chem. Soc. 101 (1979) 550.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 550
- Bouman, T.D.¹ Voigt, B.² Hansen, A.E.³

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