The nature of the S1/S0 conical intersection of fulvene

Chemical Physics

Volumn 325, Issue 2-3, 2006, Pages 251-256

  Deeb, Omar ^a   Cogan, Semyon ^b   Zilberg, Shmuel ^b  

^a AL QUDS UNIVERSITY   (Palestine)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

cis trans Isomerization; Conical intersection; Fulvene

Indexed keywords

EID: 33744992955     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.12.033     Document Type: Article

References (23)

1. Brown R.D., Domaile P.J., and Kent J.E. Aust. J. Chem. 23 (1970) 1707
2. Domaile P.J., Kent J.E., and O'Dwyer M.F. Chem. Phys. 6 (1974) 66
3. Harman P.J., Kent J.E., O'Dwyer M.F., and Smith M.H. Aust. J. Chem. 32 (1979) 2579
4. Galasso V. Chem. Phys. 171 (1993) 171
5. Dreyer J., and Klessinger M. J. Chem. Phys. 101 (1994) 10655
6. Bearpark M.J., Bernardi F., Olivucci M., Robb M.A., and Smith B.R. J. Am. Chem. Soc. 118 (1996) 5254
7. Herzberg G., and Longuet-Higgins H.C. Discuss. Faraday Soc. 35 (1963) 77
8. Longuet-Higgins H.C. Proc. Roy. Soc. London A. 344 (1975) 147
9. Zilberg S., and Haas Y. Eur. J. Chem. 5 (1999) 1755
10. Haas Y., and Zilberg S. Adv. Chem. Phys. 124 (2002) 433
11. Haas Y., Cogan S., and Zilberg S. Int. J. Quantum Chem. 102 (2005) 961
12. Zilberg S., and Haas Y. Photochem. Photobiol. Sci. 2 (2003) 1256
13. De Vico L., Page C.S., Garavelli M., Bernardi F., Basosi R., and Olivucci M. J. Am. Chem. Soc 124 (2002) 4124
14. Zilberg S., and Haas Y. J. Am. Chem. Soc. 125 (2003) 1810
15. Borden W.T., and Davidson E.R. J. Am. Chem. Soc. 101 (1979) 3771
16. Zilberg S., and Haas Y. J. Am. Chem., Soc. 124 (2002) 10683
17. Schmidt M.W., Baldrige K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
18. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
19. The basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy. Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830.
20. Roos B.O. Adv. Chem. Phys. 69 (1987) 399
21. Yu I., Cullin D.W., Williamson J.M., and Miller T.A. J. Chem. Phys. 98 (1993) 2682
22. Applegate B.E., Miller T.A., and Barckholtz T.A. J. Chem. Phys. 114 (2001) 4855
23. Paterson M.J., Bearpark M.J., Robb M.A., and Blancafort L. J. Chem. Phys. 121 (2004) 11562