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Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
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10.1063/1.2968555
/content/aip/journal/jcp/129/7/10.1063/1.2968555
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2968555
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

RPMD absorption spectra of the TTM3-F water model at 300 and 350 K.

Image of FIG. 2.
FIG. 2.

PA-CMD absorption spectra of the TTM3-F water model at 300 and 350 K.

Image of FIG. 3.
FIG. 3.

PA-CMD absorption spectra of the TTM3-F water model at 300 K calculated using two different frequencies for the internal modes of the ring polymer.

Image of FIG. 4.
FIG. 4.

Comparison of PA-CMD and classical absorption spectra of the TTM3-F water model at 300 K with the experimental spectrum from Ref. 13.

Image of FIG. 5.
FIG. 5.

Comparison of RPMD, PA-CMD, and classical absorption spectra of the SPC/F water model at 300 K. The RPMD spectrum for this model again has spurious peaks in the high-frequency region owing to the internal vibrational modes of the ring polymer (see the arrows). However, the intensities of these spurious peaks are significantly smaller than those in Fig. 1 because the SPC/F water model has both a linear dipole moment function and a nearly harmonic intramolecular potential.

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/content/aip/journal/jcp/129/7/10.1063/1.2968555
2008-08-15
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2968555
10.1063/1.2968555
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