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Photochemical reaction pathways of ethylene (1998)

Freund, Lars ; Klessinger, Martin

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 70 (1998), S. 1023-1028

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ISSN: 0020-7608

Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Conical intersections are a common feature in most nondiabatic singlet photoreactions. For ethylene, several S1-S0 conical intersections could be located by CASSCF calculations. The energetically lowest one is different from the one determined by Ohmine [J. Chem. Phys. 83, 2348 (1985)]; its geometry suggests that cis-trans isomerization and a [1,2]hydrogen shift occur via the same funnel. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1023-1028, 1998

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

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