Quantum initial value representation simulation of water trimer far infrared absorption spectrum

We extend the technique of quantum propagation on a grid of trajectory guided coupled coherent states to simulate experimental absorption spectra. The approach involves calculating the thermally averaged dipole moment autocorrelation function by means of quantum propagation in imaginary time. The me...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 120; no. 12; p. 5608
Main Authors Shalashilin, D V, Child, M S, Clary, D C
Format Journal Article
LanguageEnglish
Published United States 22.03.2004
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Summary:We extend the technique of quantum propagation on a grid of trajectory guided coupled coherent states to simulate experimental absorption spectra. The approach involves calculating the thermally averaged dipole moment autocorrelation function by means of quantum propagation in imaginary time. The method is tested on simulation of the far infrared spectrum of water trimer based on a three-dimensional model potential. Results are in good agreement with experiment and with other calculations.
ISSN:0021-9606
DOI:10.1063/1.1650299