Abstract
The shape of theS 0,S 1, andT 1 potential energy surfaces of formaldimine, CH2=NH, is explored in the two-dimensional subspace defined by the twisting and linear inversion motions which correspond to the geometricalsyn-anti isomerization, using anab initio large-scale CI method. Minima in theS 1 andT 1 surfaces as well as aS 0-S 1 conical intersection are identified and the photoisomerization mechanism is discussed.
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Bonačić-Koutecký, V., Michl, J. Photochemicalsyn-anti isomerization of a Schiff base: A two-dimensional description of a conical intersection in formaldimine. Theoret. Chim. Acta 68, 45–55 (1985). https://doi.org/10.1007/BF00698750
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DOI: https://doi.org/10.1007/BF00698750