Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 55, Issue 3, 1999, Pages 509-524

  Christiansen, Ove ^a   Hättig, Christof ^b   Jørgensen, Poul ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

Coupled; Electronic states; Polarizabilities

Indexed keywords

CALCULATIONS; CARRIER CONCENTRATION; ELECTROMAGNETIC WAVE POLARIZATION; ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS;

COUPLED CLUSTER RESPONSE THEORY; DIPOLE TRANSITION PROPERTIES; EXCITED STATE POLARIZABILITIES;

BENZENE;

EID: 0033097381     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(98)00259-5     Document Type: Article

References (38)

1. R. Shepard, H. Lischka, P.G. Szalay, T. Kovar, M. Ernzerhof, J. Chem. Phys. 96 (1992) 2085.
2. J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. 96 (1992) 135.
3. J.F. Stanton, J. Gauss, Theor. Chim. Acta 91 (1995) 267.
4. J. Olsen, P. Jørgensen, D.R. Yarkony (Eds.), Modern Electronic Structure Theory, Part I. World Scientific, Singapore, 1995.
5. O. Christiansen, P. Jørgensen, C. Hättig, Int. J. Quantum Chem. 68 (1998) 1.
6. G.D. Purvis, R.J. Bartlett, J. Chem. Phys. 76 (1982) 1910.
7. O. Christiansen, H. Koch, P. Jørgensen, Chem. Phys. Lett. 243 (1995) 409.
8. H. Koch, O. Christiansen, P. Jørgensen, A. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106 (1997) 1808.
9. O. Christiansen, H. Koch, P. Jørgensen, J. Chem. Phys. 103 (1995) 7429.
10. H. Koch, O. Christiansen, P. Jørgensen, J. Olsen, Chem. Phys. Lett. 244 (1994) 75.
11. O. Christiansen, H. Koch, P. Jørgensen, J. Olsen, Chem. Phys. Lett. 256 (1996) 185.
12. O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, T. Helgaker, J. Chem. Phys. 108 (1998) 2801.
13. O. Christiansen, P. Jørgensen, J. Am. Chem. Soc. 120 (1998) 3423.
14. O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T. Helgaker, A. Sanchez de Meras, J. Chem. Phys. 105 (1996) 6921.
15. O. Christiansen, J.F. Stanton, J. Gauss, J. Chem. Phys. 108 (1998) 3987.
16. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479.
17. H. Koch, O. Christiansen, R. Kobayashi, P. Jørgensen, T. Helgaker, Chem. Phys. Lett. 228 (1994) 233.
18. H. Koch, A. Sanchez de Meras, T. Helgaker, O. Christiansen, J. Chem. Phys. 104 (1996) 4157.
19. C. Hättig, O. Christiansen, H. Koch, P. Jørgensen, Chem. Phys. Lett. 269 (1997) 428.
20. C. Hättig, O. Christiansen, P. Jørgensen, Chem. Phys. Lett. 282 (1998) 139.
21. C. Hättig, O. Christiansen, P. Jørgensen, J. Chem. Phys. 108 (1998) 8355.
22. C. Hättig, O. Christiansen, S. Coriani, P. Jørgensen, J. Chem. Phys. (1998) (accepted).
23. A. Sadlej, Coll. Czech. Chem. Commun. 53 (1988) 1995.
24. K. Kaufmann, W. Baumeister, M. Jungen, J. Phys. B At. Mol. Opt. Phys. 22 (1989) 2223.
25. J. Lorentzon, P.-A. Malmqvist, M. Fülscher, B.O. Roos, Theor. Chim.Acta 133 (1989) 113.
26. M.J. Packer, E.K Dalskov, T. Enevoldsen, H.J.Aa. Jensen, J. Oddershede, J. Chem. Phys. 105 (1996) 5886.
27. M.H. Palmer, I.C. Walker, J. Chem. Phys. 133 (1989) 113.
28. P. Norman, D. Jonsson, H. Agren, Chem. Phys. Lett. 268 (1997) 337.
29. J.M. Berman, L. Goodman, J. Chem. Phys. 87 (1987) 1479.
30. B.O. Roos, K Andersson, M.P. Fülscher, Chem. Phys. Lett. 192 (1992) 5.
31. O. Kitao, H. Nakatsuji, J. Chem. Phys. 87 (1987) 1169.
32. R.J. Sension, R.J. Brudzynski, B. Hudson, J. Chem. Phys. 94 (1991) 873.
33. M.W. Williams, R.E. MacRae, R.N. Hamm, E.T. Arakawa, Phys. Rev. Lett. 22 (1969) 1088.
34. A. Hiraya, K. Shobatake, J. Chem. Phys. 94 (1991) 7700.
35. L.W. Pickett, M. Muntz, E.M. McPherson, J. Am. Chem. Soc. 73 (1951) 4862.
36. W.J. Potts Jr, J. Chem. Phys. 23 (1955) 73.
37. G.R. Alms, A.W. Burham, W.H. Flygare, J. Chem. Phys. 63 (1975) 3321.
38. N. Ghoneim, P. Suppan, J. Chem. Soc. Faraday Trans. 86 (1990) 2079.