ISSN:
1432-2234
Keywords:
Photochemistry
;
syn-anti isomerization
;
Formaldimine
;
Conical intersection
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00698750
Permalink