The 'triplet-excited region' in linear polyenes: Real or artifactual?

Journal of Molecular Structure: THEOCHEM

Volumn 469, Issue 1-3, 1999, Pages 121-125

  Takahashi, Ohgi ^a   Watanabe, Masayuki ^a   Kikuchi, Osamu ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

CASSCF; Linear polyene; Single excitation CI; T1 state; Triplet excited region

Indexed keywords

POLYENE;

ARTICLE; ARTIFACT; CALCULATION; CHEMICAL BOND; GEOMETRY;

EID: 0033199528     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00595-8     Document Type: Article

References (13)

1. C.S. Foote, Y.C. Chang, R.W. Denny, J. Am. Chem. Soc. 92 (1970) 5218.
2. N.-H. Jensen, A.B. Nielsen, R. Wilbrandt, J. Am. Chem. Soc. 104 (1982) 6117.
3. H. Hashimoto, Y. Koyama, J. Phys. Chem. 92 (1988) 2101.
4. H. Hashimoto, Y. Koyama, K. Ichimura, T. Kobayashi, Chem. Phys. Lett. 162 (1989) 517.
5. H. Hashimoto, Y. Koyama, Y. Hirata, N. Mataga, J. Phys. Chem. 95 (1991) 3072.
6. M. Kuki, Y. Koyama, H. Nagae, J. Phys. Chem. 95 (1991) 7171.
7. T. Arai, K. Tokumaru, Chem. Rev. 93 (1993) 23.
8. N.C. Baird, R.M. West, J. Am. Chem. Soc. 93 (1971) 4427.
9. O. Takahashi, M. Watanabe, O. Kikuchi, Tetrahedron Lett. 36 (1995) 1473.
10. O. Takahashi, M. Watanabe, O. Kikuchi, J. Mol. Struct. (Theochem) 369 (1996) 67.
11. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92, Revision G.4, Gaussian, Inc., Pittsburgh, PA, 1992.
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision D.2, Gaussian, Inc., Pittsburgh, PA, 1995.
13. O. Takahashi, M. Watanabe, O. Kikuchi, Int. J. Quantum Chem. 67 (1998) 101.