A theoretical study of the 1B2u and 1B1u vibronic bands in benzene

Journal of Chemical Physics

Volumn 112, Issue 6, 2000, Pages 2798-2809

  Bernhardsson, Anders ^a   Forsberg, Niclas ^a   Malmqvist, Per Åke ^a   Roos, Björn O ^a   Serrano Andrés, Luis ^b  

^a LUND UNIVERSITY   (Sweden)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000558608     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480854     Document Type: Article

References (51)

1. J. M. L. Martin, P. R. Taylor, and T. J. Lee, Chem. Phys. Lett. 275, 414 (1997).
2. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, The Netherlands, 1995).
3. G. Herzberg, Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, 1966).
4. M. B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1975), Vol. II.
5. B. S. Hudson and L. D. Ziegler, in The Vibronic Spectroscopy of Benzene: Old Problems and New Techniques, Excited States, edited by E. C. Lim (Academic Press, New York, 1982), Vol. 5.
6. A. Hiraya and K. Shobatake, J. Chem. Phys. 94, 7700 (1991).
7. P. G. Wilkinson, Can. J. Phys. 34, 596 (1956).
8. N. Nakashima, M. Sumitani, I. Ohmine, and K. Yoshihara, J. Chem. Phys. 72, 2226 (1980).
9. B. O. Roos, K. Andersson, and M. P. Fülscher, Chem. Phys. Lett. 192, 5 (1992).
10. J. Lorentzon, P.-Å Malmqvist, M. P. Fülscher, and B. O. Roos, Theor. Chim. Acta 91, 91 (1995).
11. M. J. Packer, E. K. Dalskov, T. Enevoldsen, and H. J. Aa. ensen, J. Chem. Phys. 105, 5886 (1996).
12. O. Christiansen, H. Koch, A. Halkier, and P. Jørgensen, J. Chem. Phys. 105, 6921 (1996).
13. J. E. Del Bene, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 106, 6051 (1997).
14. G. Orlandi, P. Palmieri, R. Tarroni, F. Zerhetto, and M. Z. Zgierski, J. Chem. Phys. 100, 2458 (1994).
15. H. Koppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
16. A. M. Mebel, M. Hayasi, and S. H. Lin, Chem. Phys. Lett. 274, 281 (1997).
17. Y. Luo, H. Ågren, S. Knuts, B. F. Minaev, and P. Jørgensen, Chem. Phys. Lett. 209, 513 (1993).
18. B. O. Roos, in The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations, Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry, edited by K. P. Lawley (Wiley, Chichester. England, 1987), Vol. II, Chap. 69, p. 339.
19. A. Bernhardsson, R. Lindh, M. P. Fülscher, and J. Olsen, Mol. Phys. 96, 617 (1999).
20. P. Å. Malmqvist and B. O. Roos, Chem. Phys. Lett. 155, 189 (1989).
21. P.-O. Widmark, P.-Å Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
22. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
23. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
24. B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchán, in Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy, in Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), Vol. XCIII:219.
25. S. Califano, Vibrational States (Wiley, London, 1976).
26. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McCraw-Hill, New York, 1955).
27. G. Fischer, Vihronic Coupling. The Interaction Between the Electronic and Nuclear Motion (Academic, London, 1984).
28. P.-Å. Malmqvist and N. Forsberg, Chem. Phys. 228, 227 (1998).
29. MOLCAS Version 4.0, K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, and P.-O. Widmark, Dept. of Theor. Chem., Chem. Center, Univ. of Lund, P.O.B. 124, S-221 00 Lund, Sweden, Lund, 1997.
30. W. Duch, GRMS or Graphical Representation of Model Spaces (Springer-Verlag, Berlin, 1986).
31. P.-Å. Malmqvist, Int. J. Quantum Chem. 30, 479 (1986).
32. J. H. Callomon, T. M. Dunn, and I. M. Mills, Philos, Trans. R. Soc. London, Ser. A 259, 499 (1966).
33. J. Pliva, J. W. C. Johns, and L. Goodman, J. Mol. Spectrosc. 148, 427 (1991).
34. J. K. G. Watson, J. Mol. Spectrosc. 48, 479 (1973).
35. O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998).
36. J. R. Lombardi, R. Wallenstein, T. W. Hänsch, and D. M. Friedrich, J. Chem. Phys. 65, 2357 (1976).
37. R. H. Page, Y. R. Shen, and Y. T. Lee, J. Chem. Phys. 88, 5362 (1988).
38. L. Goodman, A. G. Ozkabak, and S. N. Thakur, J. Phys. Chem. 95, 9044 (1991).
39. P. E. Maslen, N. C. Handy, R. D. Amos, and D. Jayatilaka, J. Chem. Phys. 97, 4233 (1992).
40. G. S. Jas and K. Kuczera, Chem. Phys. 214, 229 (1997).
41. G. H. Atkinson and C. S. Parmenter, J. Mol. Spectrosc. 73, 31 (1978).
42. G. H. Atkinson and C. S. Parmenter, J. Mol. Spectrosc. 73, 20 (1978).
43. G. H. Atkinson and C. S. Parmenter, J. Mol. Spectrosc. 73, 52 (1978).
44. N. Mikami and M. Ito, J. Chem. Phys. 64, 3077 (1976).
45. P. Pulay, G. Fogarasi, and J. E. Boggs, J. Chem. Phys. 74, 3999 (1981).
46. E. Pantos, J. Philis, and A. Bolorinos, J. Mol. Spectrosc. 72, 36 (1978).
47. T. A. Stephenson, P. L. Radloff, and S. A. Rice, J. Chem. Phys. 81, 1060 (1984).
48. B. Katz, M. Brith, A. Ron, B. Sharf, and J. Jortner, Chem. Phys. Lett. 2, 189 (1968).
49. B. P. Stoicheff, Can. J. Phys. 20, 65 (1952).
50. A. Cabana, J. Bachand, and J. Giguere, Can. J. Phys. 52, 1949 (1974).
51. G. Fischer, S. Jakobson, and R. Naaman, Chem. Phys. Lett. 49, 427 (1977).