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• W2078804969 abstract "We show that multireference perturbation theory based on a four-electron, three-orbital state-averaged complete active space self-consistent field model can reproduce the shift in colour between diarylmethane dyes and their corresponding azomethine analogues. We relate the azomethine shift to changes in the electronic structure, through an examination of the relative changes in the state-averaged one-electron Hamiltonian (Fock) and surprisal matrices that characterise the analogous self-consistent field solutions." @default.
• W2078804969 created "2016-06-24" @default.
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• W2078804969 date "2012-01-01" @default.
• W2078804969 modified "2023-09-28" @default.
• W2078804969 title "Electronic Structure Underlying Colour Differences Between Diarylmethane Dyes and their Azomethine Analogues" @default.
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• W2078804969 doi "https://doi.org/10.1071/ch12006" @default.
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