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- W1969323917 abstract "A harmonic adiabatic approach in combination with density functional response theory for computing two-photon vibronically resolved circular dichroism spectra of chiral molecules is presented. It includes both Franck-Condon and Herzberg-Teller contributions and it takes fully into account frequency changes and Duschinsky effects. Model calculations have been performed for two dominant conformers of (R)-(+)-3-methylcyclopentanone in the gas phase. It is found that the Herzberg-Teller contribution can introduce a sign change in two-photon circular dichroism of a single excited electronic state of a conformer. The change survives after Boltzmann averaging, and it might be amenable to experimental verification. Interesting interference effects between Franck-Condon and Herzberg-Teller contributions are revealed and analyzed in detail. Results obtained within the more approximate and less computationally intensive linear coupling vibronic model are also given for comparison." @default.
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- W1969323917 date "2009-03-02" @default.
- W1969323917 modified "2023-10-13" @default.
- W1969323917 title "Theory for Vibrationally Resolved Two-Photon Circular Dichroism Spectra. Application to (<i>R</i>)-(+)-3-Methylcyclopentanone" @default.
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- W1969323917 doi "https://doi.org/10.1021/jp8105925" @default.
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