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Quantum effects in liquid water from an ab initio-based polarizable force field
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10.1063/1.2759484
/content/aip/journal/jcp/127/7/10.1063/1.2759484
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2759484

Figures

Image of FIG. 1.
FIG. 1.

Temperature dependence of the density for liquid at . The filled circles and the open squares correspond to the quantum and classical results, respectively. The crosses represent the experimental data from Refs. 66 and 71.

Image of FIG. 2.
FIG. 2.

Temperature dependence of the enthalpy of vaporization for liquid at . The filled circles and the open squares correspond to the quantum and classical results, respectively. The crosses represent the experimental data from Ref. 66.

Image of FIG. 3.
FIG. 3.

Distribution of the water dipole moment at . Solid lines, quantum results; dashed lines, classical results.

Image of FIG. 4.
FIG. 4.

(Color online) Radial distribution functions from quantum (left column) and classical (right column) constant NPT simulations of liquid at different temperatures. Top panels, O–O RDF; middle panels, O–H RDF; and bottom panels, H–H RDF.

Image of FIG. 5.
FIG. 5.

(Color online) Radial distribution functions from quantum simulations of liquid at and from classical simulations of liquid at . Also shown are the results obtained from quantum simulations of liquid at as well as the experimental data for liquid at . The experimental O–O, O–H, and H–H RDFs correspond to the data of case (a) in Ref. 4. Error bars correspond to the experimental uncertainties.

Image of FIG. 6.
FIG. 6.

Comparison between the measured (Refs. 54 and 55) and calculated minus structure factors, , at three different temperatures. Open squares, experimental data; solid line, quantum results.

Image of FIG. 7.
FIG. 7.

Normalized probability distribution function of the hydrogen bond angle at different temperatures. Thick solid line, experimental data from Ref. 5; thin solid lines with filled circles, results from quantum simulations of liquid ; dashed line with open squares, classical simulations of liquid ; dotted-dashed line with open triangles, results from quantum simulations of liquid .

Image of FIG. 8.
FIG. 8.

(Color) Spatial density distributions of oxygen (red) and hydrogen (white) in the first solvation shell obtained from quantum simulation of liquid at different temperatures. The enclosed regions have average oxygen or hydrogen densities at least 3.5 and 1.75 times greater, respectively, than that of the bulk.

Image of FIG. 9.
FIG. 9.

Normalized velocity autocorrelation functions for liquid (left panel) and (right panel) at . Solid line, quantum results; dashed line, classical results.

Image of FIG. 10.
FIG. 10.

Orientational correlation functions , Eq. (4), with , 2, and 3. Solid lines, centroid correlation functions; dashed lines, classical correlation functions. Circles, squares, and triangles correspond to , , and , respectively. Panel a, results for liquid at ; panel b, results for liquid at ; panel c, results for liquid at ; and panel d, results for liquid at .

Image of FIG. 11.
FIG. 11.

Infrared spectra for liquid and at . Trace a, classical spectrum for liquid without quantum corrections (dashed line) and classical spectrum for liquid with the harmonic quantum correction (solid line). Trace b, quantum spectrum for liquid (solid line) and experimental spectrum (open squares) (Ref. 61). Trace c, quantum spectrum for liquid .

Tables

Generic image for table
Table I.

Thermodynamic properties at ambient conditions ( and ) for liquid and .

Generic image for table
Table II.

Relative amounts (%) of nondonor (ND), single donor (SD), and double donor (DD) configurations obtained as a function of temperature from quantum and classical simulations. See main text for details.

Generic image for table
Table III.

Classical (C) and quantum (Q) diffusion coefficient for liquid and at and . The numbers in parentheses indicate the statistical error in units of the last digit.

Generic image for table
Table IV.

Orientational relaxation times (ps) for liquid and at and . The numbers in parentheses indicate the statistical error in units of the last digit.

Generic image for table
Table V.

Ratio between the relaxation times reported in Table IV. The numbers in parentheses indicate the statistical error in units of the last digit.

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/content/aip/journal/jcp/127/7/10.1063/1.2759484
2007-08-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum effects in liquid water from an ab initio-based polarizable force field
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2759484
10.1063/1.2759484
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