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Self-consistent group calculations on a simple model for the photochemical α cleavage reaction of carbonyl compounds (1987)

Schüle, Josef ; Klessinger, Martin

Springer

Theoretical chemistry accounts 72 (1987), S. 35-46

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ISSN: 1432-2234

Keywords: α Cleavage reaction of carbonyl compounds ; Excited state potential energy surfaces ; Photochemical reactions ; VB-CI

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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].

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00526552

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