期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3290958
关键词
infrared spectra; liquid theory; molecular dynamics method; red shift; water
资金
- DFG [MA 1547/4]
- AvH
- FCI
Centroid molecular dynamics (CMD) is a popular method to extract approximate quantum dynamics from path integral simulations. Very recently we have shown that CMD gas phase infrared spectra exhibit significant artificial redshifts of stretching peaks, due to the so-called curvature problem imprinted by the effective centroid potential. Here we provide evidence that for condensed phases, and in particular for liquid water, CMD produces pronounced artificial redshifts for high-frequency vibrations such as the OH stretching band. This peculiar behavior intrinsic to the CMD method explains part of the unexpectedly large quantum redshifts of the stretching band of liquid water compared to classical frequencies, which is improved after applying a simple and rough harmonic curvature correction..
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