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An accurate and simple quantum model for liquid water
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10.1063/1.2386157
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    Affiliations:
    1 Center for Biophysical Modeling and Simulation, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112 and Department of Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112
    2 Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, TPC15, La Jolla, California 92037
    3 Department of Medical Chemistry, University of Utah, 2000 East 30 South, Skaggs Hall 201, Salt Lake City, Utah 84112; Department of Pharmaceutics, University of Utah, 2000 East 30 South, Skaggs Hall 201, Salt Lake City, Utah 84112; and Department of Pharmaceutical Chemistry and Bioengineering, University of Utah, 2000 East 30 South, Skaggs Hall 201, Salt Lake City, Utah 84112
    4 Center for Biophysical Modeling and Simulation, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112 and Department of Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112
    a) Electronic mail: voth@chem.utah.edu
    J. Chem. Phys. 125, 184507 (2006); http://dx.doi.org/10.1063/1.2386157
/content/aip/journal/jcp/125/18/10.1063/1.2386157
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/18/10.1063/1.2386157

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions for oxygen-oxygen (a) (the inset is a magnification of the second and third peak), oxygen-hydrogen (b), and hydrogen-hydrogen (c) atom pairs computed with the SPC/Fw water model. Solid line: quantum results from normal-mode path-integral molecular dynamics simulations. Dashed line: results from classical molecular simulations (Ref. 28). Dotted line: experimental data from Ref. 36, panel (a), and from Ref. 35, panels (b) and (c).

Image of FIG. 2.
FIG. 2.

Velocity autocorrelation function (left panel) and mean-square displacement (right panel) of liquid water computed with the SPC/Fw model. Solid line: results from centroid molecular dynamics simulations; dashed line: results from classical molecular dynamics simulations.

Image of FIG. 3.
FIG. 3.

Orientational correlation function , Eq. (10), with (bottom panel) and (upper panel) computed with the SPC/Fw model. Solid line: results from centroid molecular dynamics simulations; dashed line: results from classical molecular dynamics simulations.

Image of FIG. 4.
FIG. 4.

Infrared spectrum of liquid water at . The inset is a magnification of the low-frequency region. Solid line: quantum results obtained via Eq. (1) from centroid molecular dynamics simulations; dashed line: results from classical molecular dynamics simulation; open squares: experimental data from Ref. 42. The theoretical spectra were computed with the SPC/Fw model.

Image of FIG. 5.
FIG. 5.

Radial distribution functions for oxygen-oxygen (a) (the inset is a magnification of the second and third peak), oxygen-hydrogen (b), and hydrogen-hydrogen (c) atom pairs computed with the q-SPC/Fw water model. Solid line: quantum results from normal-mode path-integral molecular dynamics simulations. Dashed line: results from classical molecular dynamics simulations. Dotted line: experimental data from Ref. 36 (a), and from Ref. 35 [(b) and (c)].

Image of FIG. 6.
FIG. 6.

Pair forces derived from the quantum deviation, Eq. (12), and corresponding potential curves for O–O [panels (a) and (d)], O–H [panels (b) and (e)], and H–H [panels (c) and (f)].

Image of FIG. 7.
FIG. 7.

Centroid radial distribution functions for oxygen-oxygen (a), oxygen-hydrogen (b), and hydrogen-hydrogen (c) atom pairs computed with the q-SPC/Fw water model. Solid line: centroid RDF’s computed from force-matched centroid molecular dynamics (FM-CMD) simulations. Dotted line: centroid RDF’s from full CMD simulations. Dashed line: results from classical molecular dynamics simulations.

Image of FIG. 8.
FIG. 8.

Velocity autocorrelation function (left panel) and mean-square displacement (right panel) of liquid water computed with the q-SPC/Fw model. Solid line: results from force-matched centroid molecular dynamics (FM-CMD) simulations; dotted line: results from full centroid molecular dynamics simulations; dashed line: results from classical molecular dynamics simulations.

Tables

Generic image for table
Table I.

Parameters of the original SPC/Fw and new quantum q-SPCF/Fw water models considered in this study. The functional from of the potential is defined in Eqs. (2) and (3).

Generic image for table
Table II.

Comparison between experimental (second column) and calculated values for several equilibrium and dynamical properties of liquid water at ambient conditions. The quantum results from normal-mode path-integral and centroid molecular dynamics simulations with the SPC/Fw model are listed in the third column, while the corresponding classical results from Ref. 28 are listed in the fourth column. The NMPIMD and CMD results obtained with the new q-SPC/Fw model are listed in the last column. The experimental results are taken from Table II of Ref. 28. The statistical uncertainties are given as standard deviations.

Generic image for table
Table III.

Equilibrium and dynamical properties computed using force-matched centroid molecular dynamics (FM-CMD) simulations with the effective quantum model. The statistical uncertainty is given as standard deviation.

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/content/aip/journal/jcp/125/18/10.1063/1.2386157
2006-11-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An accurate and simple quantum model for liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/18/10.1063/1.2386157
10.1063/1.2386157
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