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• W2042617647 abstract "An extended superexchange model for electron transfer (ET) matrix elements (HDA) has been formulated as a superposition of McConnell-type pathways and implementated by combined use of configuration interaction wave functions (obtained using the INDO/s model of Zerner and co-workers) and the generalized Mulliken–Hush formulation of charge-localized diabatic states. Applications are made for et (and hole transfer) in several donor/bridge/acceptor radical anion (and cation) systems, (DBA)±, allowing detailed comparison with experimental HDA estimates. For the case of oligo phenylene ethynylene (OPE) bridges, the role of π and σ electronic manifolds for different distributions of phenylene torsion angles is analyzed in detail. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 255–263, 2000" @default.
• W2042617647 created "2016-06-24" @default.
• W2042617647 creator A5051795688 @default.
• W2042617647 date "2000-01-01" @default.
• W2042617647 modified "2023-10-11" @default.
• W2042617647 title "Modeling donor/acceptor interactions: Combined roles of theory and computation" @default.
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• W2042617647 doi "https://doi.org/10.1002/(sici)1097-461x(2000)77:1<255::aid-qua23>3.0.co;2-o" @default.
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