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Structure of the T1-state wave function of linear polyenes

✍ Scribed by Ohgi Takahashi; Masayuki Watanabe; Osamu Kikuchi

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
154 KB
Volume
67
Category
Article
ISSN
0020-7608

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✦ Synopsis

Configuration interaction singles CIS calculations of the planar T state 1 of hexatriene, octatetraene, decapentaene, and dodecahexaene showed that the Ε½ . Ε½ . HOMO y i Βͺ LUMO q i type single excitations contribute significantly. This is attributed to the similarity of the HOMO, LUMO, and HOMO y i, LUMO q i overlap densities which stem from nodal properties of the molecular orbitals. CASSCF calculations for hexatriene and octatetraene also showed remarkable contributions of the Ε½ . Ε½ . HOMO y i Βͺ LUMO q i type singly excited configurations.

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