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• W2026435502 abstract "A method to obtain molecular orbitals specially suited for the variational calculation of the electron-transfer matrix element Vab is reported. These electron-transfer dedicated molecular orbitals (ET-DMOs) are determined from the diagrammatic second-order expansion of the transfer integral Hab and are associated to a participation index which allows for a truncation of the molecular orbital basis set and, therefore, for a reduction of the variational space in a difference-dedicated configuration interaction (DDCI) calculation. The suitability of these ET-DMOs is first tested with some simple organic models for which a reduction of the second-order space of 40−60% is possible without significant loss of precision. The calculation of the transfer integral for a Cu(I)−Cu(II) mixed-valence system is also reported. Using as model a cluster of formula Cu2Cl63-, Hab is estimated to be 2000 cm-1 from a perturbational-variational calculation. The stability of the ET-DMOs for this system is found to be excellent allowing for a reduction of the variational space of 76% with a relative error of only 0.15%." @default.
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• W2026435502 date "1997-02-01" @default.
• W2026435502 modified "2023-10-18" @default.
• W2026435502 title "Dedicated Molecular Orbitals for the Variational Determination of the Electron-Transfer Matrix Element. Method and Application to a Cu(I)−Cu(II) Mixed Valence Compound" @default.
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• W2026435502 doi "https://doi.org/10.1021/jp962069s" @default.
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