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Self-consistent group calculations on a simple model for the photochemical α cleavage reaction of carbonyl compounds

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Abstract

Potential energy surfaces were calculated for the ground and some excited states of formaldehyde as a model for the α cleavage reaction of carbonyl compounds. Computations were based on an STO-3G basis within the SCGF approach. Only planar geometries were considered. The VB-CI description of the group of electrons directly involved in the reaction allows for a general and illuminating discussion of the wave functions for this reaction and gives a theoretical justification of the configuration mixing model of Pross [8].

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  1. Josef Schüle

    Present address: Institute of Theoretical Physics, University of Stockholm, S-11346, Stockholm, Sweden

Authors and Affiliations

  1. Organisch-Chemisches Institut der Universitat, D-4400, Münster, Germany

    Josef Schüle & Martin Klessinger

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  1. Josef Schüle
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  2. Martin Klessinger
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Schüle, J., Klessinger, M. Self-consistent group calculations on a simple model for the photochemical α cleavage reaction of carbonyl compounds. Theoret. Chim. Acta 72, 35–46 (1987). https://doi.org/10.1007/BF00526552

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  • DOI: https://doi.org/10.1007/BF00526552

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