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- W4313592258 abstract "Theoretical calculations of the low-frequency anharmonic couplings of the β-phase of crystalline bromoform are presented based on density functional theory quantum chemistry calculations. The electrical and mechanical anharmonicities between intra- and intermolecular modes are calculated, revealing that the electrical anharmonicity dominates the cross-peak intensities in the 2D Raman-THz response and crystalline, as well as liquid, bromoform. Furthermore, the experimentally observed difference in relative cross-peak intensities between the two intramolecular modes of bromoform and the intermolecular modes can be explained by the C3v-symmetry of bromoform in combination with orientational averaging. The good agreement with the experimental results provides further evidence for our interpretation that the 2D Raman-THz response of bromoform is, indeed, related to the anharmonic coupling between the intra- and intermolecular modes." @default.
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- W4313592258 date "2023-01-04" @default.
- W4313592258 modified "2023-09-29" @default.
- W4313592258 title "Low-frequency anharmonic couplings in crystalline bromoform: Theory" @default.
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- W4313592258 doi "https://doi.org/10.1063/5.0134278" @default.
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