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The transferability of some molecular properties in all-trans conjugated polyenes

✍ Scribed by E. Kapuy; P.G. Szalay; R. Daudel; F. Bogár; F. Bartha; C. Kozmutza


Book ID
113257198
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
307 KB
Volume
226
Category
Article
ISSN
0166-1280

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The potential energy curves and changes in electronic structures along a coordinate consisting of C=C stretching and C-C shrinking are examined for the 1 tAg and 2 tAg states of trans-polyenes ranging from hexatriene to dodecahexaene by the ab initio molecular orbital method. The shapes of the calcu