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Volumn 101, Issue 11, 1997, Pages 2023-2032

Relaxation paths from a conical intersection: The mechanism of product formation in the cyclohexadiene/hexatriene photochemical interconversion

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHEMICAL RELAXATION; COMPUTATIONAL METHODS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; REACTION KINETICS;

EID: 0031099001     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961554k     Document Type: Article
Times cited : (151)

References (46)
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    • (1990) Science , vol.249 , pp. 491
    • Truhlar, D.G.1    Gordon, M.S.2
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    • Lipkowiz, K. B., Boyd, D. B., Eds.; VCH: New York
    • McKee, M. L.; Page M. in Reviews in Computational Chemistry; Lipkowiz, K. B., Boyd, D. B., Eds.; VCH: New York, 1993; 4, pp 35-65.
    • (1993) Reviews in Computational Chemistry , vol.4 , pp. 35-65
    • McKee, M.L.1    Page, M.2
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    • 0001177496 scopus 로고
    • Photochemistry of Vitamin D and Its Isomers and of Simple Trienes
    • Pitts, J. N., Jr.; Hammond, G. S.; Gollnick, K. Eds; John Wiley & Sons: New York
    • (a) Jacobs, H. J. C.; Havinga, E. Photochemistry of Vitamin D and Its Isomers and of Simple Trienes. In Advances in Photochemistry; Pitts, J. N., Jr.; Hammond, G. S.; Gollnick, K. Eds; John Wiley & Sons: New York, 1979; Vol. 11, pp 305-373.
    • (1979) Advances in Photochemistry , vol.11 , pp. 305-373
    • Jacobs, H.J.C.1    Havinga, E.2
  • 30
    • 0002442674 scopus 로고
    • Photochemical Rearrangements in Trienes
    • De Mayo, P., Ed.; Academic Press: London
    • (b) Dauben, W. G.; McInnis, E. L.; Mincho, D. M.; Photochemical Rearrangements in Trienes. In Rearrangements in Ground and Exited States; De Mayo, P., Ed.; Academic Press: London, 1980; Vol. 3, pp 91-129.
    • (1980) Rearrangements in Ground and Exited States , vol.3 , pp. 91-129
    • Dauben, W.G.1    McInnis, E.L.2    Mincho, D.M.3
  • 39
    • 36448998619 scopus 로고
    • Andersson, K.; Malmqvist, P.-A.; Ross, B. O. J. Chem. Phys. 1992, 96, 1218. The CAS-PT2F method is implemented in MOLCAS, Version 2. Andersson, K.; Blomberg, M. R. A.; Fülscher, M.; Kellö, V.; Lindh, R.; Malmqvist, P.-A.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P. O. MOLCAS, Version 2; University of Lund: Lund, Sweden, 1991.
    • (1992) J. Chem. Phys. , vol.96 , pp. 1218
    • Andersson, K.1    Malmqvist, P.-A.2    Ross, B.O.3
  • 44
    • 85033167803 scopus 로고    scopus 로고
    • note
    • ○, can be expected to access the ground state in the region near "α + 180"○ (see Figure 10b). For instance, the small number of trajectories entering the MCPD channel start near 126°, while the MEP leading to MCPD was found at an angle of 306° (i.e. ∼126 + 180). Although, of course, the trajectories are moving in all degrees of freedom, this simple interpretation in terms of angles in the branching space seems successful (presumably because most of the initial motion is in the branching space). Similarly, large yields of CHD correspond to finding MEP to CHD on the "opposite" side of the circle. Due to the very small projection of the MCPD channel into the branching space (see subsection (ii)), trajectories decaying near the apex of the cone are unlikely to populate this channel.


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