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Quantum effects in liquid water and ice: Model dependence
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10.1063/1.2238861
/content/aip/journal/jcp/125/5/10.1063/1.2238861
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2238861

Figures

Image of FIG. 1.
FIG. 1.

Oxygen-oxygen radial distribution function of liquid SPC/E water at . The dotted, solid, and dashed lines correspond to the classical, quantum , and quantum results, respectively.

Image of FIG. 2.
FIG. 2.

Oxygen-hydrogen radial distribution function of liquid SPC/E water at . The dotted, solid, and dashed lines correspond to the classical, quantum , and quantum results, respectively.

Image of FIG. 3.
FIG. 3.

Oxygen-oxygen (a) and oxygen-hydrogen (b) radial distribution functions of SPC/E ice Ih at . The results represented by dotted and solid lines correspond to the classical and quantum simulations, respectively.

Image of FIG. 4.
FIG. 4.

Oxygen-oxygen (a) and oxygen-hydrogen (b) radial distribution functions of TIP4P-Ew ice Ih at . The results represented by dotted and solid lines correspond to the classical and quantum simulations, respectively.

Image of FIG. 5.
FIG. 5.

Fourier transform of the components of the linear velocity time correlation functions for classical and quantum SPC/E ice Ih at . The results represented by dotted and solid lines correspond to the classical and quantum simulations, respectively. The values of the intensity are arbitrary.

Image of FIG. 6.
FIG. 6.

The power spectra of the components of the angular velocity time correlation functions for classical and quantum SPC/E ice Ih at . The results represented by dotted and solid lines correspond to the classical and quantum simulations, respectively. The values of the intensity are arbitrary.

Tables

Generic image for table
Table I.

Energy, relative energy shift, and quantum molecular uncertainty (see text) values for the SPC/E and TIP4P-Ew water models at . Results for TIP4P, included for comparison, are taken from Ref. 21.

Generic image for table
Table II.

Self-diffusion coefficients in for the SPC/E and TIP4P-Ew water models. The errors are about 1% of the reported values. Results for TIP4P, included for comparison, are taken from Ref 21.

Generic image for table
Table III.

Molecular and collective (dielectric) relaxation times in ps for the SPC/E and TIP4P-Ew water models. Results for TIP4P, included for comparison, are taken from Ref. 21.

Generic image for table
Table IV.

Intermolecular potential energy, relative energy shift, and quantum molecular uncertainty (see text) values for the SPC/E and TIP4P-Ew ice Ih at . Results for TIP4P (Ref. 24) and PIMC results (Ref. 11) for SPC are included for comparison.

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/content/aip/journal/jcp/125/5/10.1063/1.2238861
2006-08-04
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum effects in liquid water and ice: Model dependence
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2238861
10.1063/1.2238861
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