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MNDOC Calculations of the Potential Surfaces for Photochemical α‐Cleavage
Author(s) -
Reinsch Manfred,
Höweler Udo,
Klessinger Martin
Publication year - 1987
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198702381
Subject(s) - formaldehyde , cleavage (geology) , excited state , planar , chemistry , configuration interaction , photochemistry , function (biology) , atomic physics , computational chemistry , molecular physics , materials science , physics , computer science , organic chemistry , computer graphics (images) , fracture (geology) , composite material , evolutionary biology , biology
A combination of a semiempirical MO calculation and a limited configuration interaction calculation has been used successfully for the prediction of photoproducts as a function of the excited state of the reactant. As example, the α‐cleavage of formaldehyde was investigated. The potential hypersurfaces of the S 0 S a and T a states for planar formaldehyde were calculated as functions of the CH 1 distance and of the H 2 CO angle.