期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5031788
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资金
- National Science Foundation [CHE-1665367]
- Molecular Sciences Software Institute [ACI-1547580]
The symmetrical quasi-classical approach for propagation of a many degree of freedom density matrix is explored in the context of computing linear spectra. Calculations on a simple two state model for which exact results are available suggest that the approach gives a qualitative description of peak positions, relative amplitudes, and line broadening. Short time details in the computed dipole autocorrelation function result in exaggerated tails in the spectrum. Published by AIP Publishing.
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