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• W2022634066 endingPage "991" @default.
• W2022634066 startingPage "982" @default.
• W2022634066 abstract "We calculate theoretical IR and Raman line shapes for the OH stretch region of liquid water, using mixed quantum/classical and electronic-structure/molecular-dynamics methods. Our approach improves upon the time-averaging approximation used earlier for the same problem, and our results are in excellent agreement with experiment. Previous analysis of theoretical results for this problem considered the extent of delocalization (over local OH stretch excitations) of the instantaneous vibrational eigenstates. In this work we present a complementary analysis in the time-domain, by decomposing the appropriate response functions into diagonal and off-diagonal contributions (in the local mode basis). Our analysis indicates that all vibrational spectra show signatures of coherent vibrational energy transfer. This is manifest in different (IR, isotropic and depolarized Raman) experiments to different extents, because of the competition between coherent energy transfer and rotational disorder." @default.
• W2022634066 created "2016-06-24" @default.
• W2022634066 creator A5009000079 @default.
• W2022634066 creator A5073896308 @default.
• W2022634066 date "2010-01-01" @default.
• W2022634066 modified "2023-09-27" @default.
• W2022634066 title "Signatures of coherent vibrational energy transfer in IR and Raman line shapes for liquid water" @default.
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• W2022634066 doi "https://doi.org/10.1039/b918314k" @default.
• W2022634066 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20066383" @default.
• W2022634066 hasPublicationYear "2010" @default.
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