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Potential energy curves and photochemical cis-trans isomerism in styrene

✍ Scribed by M.C. Bruni; F. Momicchioli; I. Baraldi; J. Langlet

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 499 KB
Volume: 36
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80285-5

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✦ Synopsis

Cis-lrorls photoisomerism of styrene is investigated from a theoreticA point of view. Curves of the potential ener,g as a function of the rotation angle (ti) around the ethyIenic bond were obtained for the ground state and a few excited states by the CIPSI PCILO method. The potential surface of the lowest excited singlet is found to have both an absolute minimum at w = n/2 and a small relative minimum at w = 0. These findings xc consistent with the singlet mechanism for the direct cisroam-photoconversion.

The origin of the two ener,~ minima in the S, potential surface is explained in terms of weights of the local excitations in the zero-order wavefunction.

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