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- W1965414230 abstract "Configuration interaction singles (CIS) calculations of the planar T1 state of hexatriene, octatetraene, decapentaene, and dodecahexaene showed that the (HOMO−i)→(LUMO+i) type single excitations contribute significantly. This is attributed to the similarity of the HOMO, LUMO, and HOMO−i, LUMO+i overlap densities which stem from nodal properties of the π molecular orbitals. CASSCF calculations for hexatriene and octatetraene also showed remarkable contributions of the (HOMO−i)→(LUMO+i) type singly excited configurations. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 101–106, 1998" @default.
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- W1965414230 date "1998-01-01" @default.
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- W1965414230 title "Structure of theT1-state wave function of linear polyenes" @default.
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- W1965414230 doi "https://doi.org/10.1002/(sici)1097-461x(1998)67:2<101::aid-qua4>3.0.co;2-z" @default.
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