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• W2160981256 abstract "We combine numerical Langevin simulations with numerical integration of the Schrödinger equation to calculate two-dimensional infrared spectra of ultrafast chemical exchange. This provides a tool to model and interpret such spectra of molecules undergoing chemical processes, such as isomerization and solvent exchange reactions. Two-dimensional infrared spectroscopy has already been used to extract reaction rates for ultrafast chemical reactions. We demonstrate that these spectra are not only sensitive to the rates, but also to the finite duration of the exchange. This is emphasised by comparing with the popular Kubo two-state jump models, which do not account for finite exchange times." @default.
• W2160981256 created "2016-06-24" @default.
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• W2160981256 date "2007-12-18" @default.
• W2160981256 modified "2023-10-18" @default.
• W2160981256 title "Calculation of two-dimensional infrared spectra of ultrafast chemical exchange with numerical Langevin simulations" @default.
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• W2160981256 doi "https://doi.org/10.1063/1.2806179" @default.
• W2160981256 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18154395" @default.
• W2160981256 hasPublicationYear "2007" @default.
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