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Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum
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10.1063/1.3254372
/content/aip/journal/jcp/131/16/10.1063/1.3254372
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/16/10.1063/1.3254372

Figures

Image of FIG. 1.
FIG. 1.

Normalized density of local frequencies from the path integral calculations for the q-SPC/fw water model at . Imaginary frequencies are plotted on the negative axis. Dotted line indicates the imaginary frequency for .

Image of FIG. 2.
FIG. 2.

(a) Comparison of (sum-water-Kubo) and (single-water-Kubo). The correlation functions are multiplied by such that the unit is kelvin. (b) The corresponding IR spectra obtained from the correlation functions in panel (a).

Image of FIG. 3.
FIG. 3.

(a) Comparison of (sum-water-Kubo) and (single-HO-Kubo). The correlation functions are multiplied by such that the unit is kelvin. (b) The corresponding IR spectra obtained from the correlation functions in panel (a).

Image of FIG. 4.
FIG. 4.

(a) Comparison of (sum-water-Kubo) and (single-H-Kubo). The correlation functions are multiplied by such that the unit is kelvin. (b) The corresponding IR spectra obtained from the correlation functions in panel (a).

Image of FIG. 5.
FIG. 5.

Comparison of simulated IR absorption spectra based on the LSC-IVR (LGA) and the CMD methods using the q-SPC/fw model to the experimental results.

Image of FIG. 6.
FIG. 6.

Comparison of two Kubo-transformed momentum autocorrelation functions. Solid line: for single O-atom (single-O-Kubo). Dotted line: for the center-of-mass of single water molecule (center-water-Kubo).

Image of FIG. 7.
FIG. 7.

Comparison of normalized Kubo-transformed center-of-mass momentum autocorrelation functions . Solid line: LSC-IVR (LGA). Dotted line: CMD. Dot-dashed line: classical result.

Tables

Generic image for table
Table I.

Diffusion constants for liquid water in the ambient condition . All simulations were performed with 216 water molecules in cubic box with periodic boundary conditions.

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/content/aip/journal/jcp/131/16/10.1063/1.3254372
2009-10-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/16/10.1063/1.3254372
10.1063/1.3254372
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