CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene

Journal of Chemical Physics

Volumn 120, Issue 3, 2004, Pages 1245-1252

  Murakami, Akinori ^a   Kobayashi, Takao ^a   Goldberg, Alexander ^a   Nakamura, Shinichiro ^a  

^a MITSUBISHI CHEMICAL CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); ELECTRONIC STRUCTURE; GROUND STATE; MIXING; MOLECULES; OPTIMIZATION; PERTURBATION TECHNIQUES;

AZULENE; DIPOLE MOMENTS; EXCITES STATES; TRANSLATIONAL ENERGIES;

ORGANIC COMPOUNDS;

EID: 1142303882     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1631914     Document Type: Article

References (27)

1. M. Beer and H. C. Longuest-Higgins, J. Chem. Phys. 23, 1390 (1955).
2. M. Kasha, Discuss. Faraday Soc. 9, 14 (1950).
3. J. M. Robertson, and H. M. M. Shaere, Nature (London) 177, 885 (1956)
4. Y. Tekeuchi and R. Pepinsky, Science 124, 126 (1956).
5. O. Bastiansen and J. L. Derissen, Acta Chem. Scand. (1947-1973) 20, 1319 (1966)
6. A. W. Hanson, Acta Crystallogr. 19, 19 (1965).
7. S. Grimme, Chem. Phys. Lett. 201, 67 (1993).
8. P. M. Kozlowski, G. Rauhut, and P. Pulay, J. Chem. Phys. 103, 5650 (1995).
9. M. J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M. A. Robb, B. R. Smith, and T. Vreven, J. Am. Chem. Soc. 118, 169 (1996).
10. R. Pariser, J. Chem. Phys. 25, 1112 (1956).
11. F. Zerbetto and M. Z. Zgierski, Chem. Phys. 110, 421 (1986).
12. G. Orlandi and F. Zerbetto, Chem. Phys. 113, 167 (1987).
13. K. Gustav and M. Storch, Int. J. Quantum Chem. 38, 25 (1990).
14. F. Negri and M. Z. Zgierski, J. Chem. Phys. 99, 4318 (1993).
15. P. M. Kozlowski and P. Pulay, Theor. Chem. Acc. 100, 12 (1998).
16. G. D. Gillispie and E. C. Lim, J. Chem. Phys. 68, 4578 (1978).
17. Y. Hirata and E. C. Lim, J. Chem. Phys. 69, 3292 (1976).
18. M. Fujii, T. Ebata, N. Mikami, and M. Ito, Chem. Phys. Lett. 77, 191 (1983).
19. S. Shaik, S. Zilberg, and Y. Hass, Acc. Chem. Res. 29, 211 (1996).
20. T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov, and M. Raimondi, Theor. Chim. Acta 93, 343 (1996).
21. MOLCAS Version 5.2 K. Andersson, M. Barysz, A. Bernhardsson, et al. University, Sweden, 2001.
22. F. Duschinsky, Acta Physicochim. URSS 7, 551 (1937).
23. R. C. Haddon and K. Raghavachari, J. Am. Chem. Soc. 104, 3516 (1982).
24. H. J. Tobler, A. Bauder, and Hs. H. Günthard, J. Mol. Spectrosc. 18, 239 (1965).
25. A. G. Anderson and B. M. Stecker, J. Am. Chem. Soc. 81, 4941 (1959).
26. T. Yoshizawa, and K. Suzuka, Symposium on Molecular Structure and Spectroscopy (in Kobe, 2002).
27. R. Mathies and A. C. Albrecht, J. Chem. Phys. 60, 1420 (1974).