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Ab initio calculations on the one- and two-photon electronic transitions of cyclohepta-1,3,5-triene and cycloocta-1,3,5,7-tetraene

✍ Scribed by V. Galasso

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 376 KB
Volume: 177
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90075-k

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✦ Synopsis

The low-lying intmvalence and Rydberg excited states of cyclohepta-lJ,Striene and cycloocta-1,3,5,7-tetraene, accessed by one-and twc-photon absorption, have been investigated at ab initio level by utilizing RPA vertical transition energies and amplitudes. The nature of the first valence-like excited states of cyclohepta-1,3,5-triene has also been studied by CI-SD calculations.

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