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Competing quantum effects in the dynamics of a flexible water model
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10.1063/1.3167790
/content/aip/journal/jcp/131/2/10.1063/1.3167790
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3167790

Figures

Image of FIG. 1.
FIG. 1.

Oxygen-oxygen RDFs of the q-TIP4P/F and q-SPC/Fw quantum water models obtained from PIMD simulations at 298 K and . The experimental RDF from Ref. 48 is shown for comparison (along with its associated error bars).

Image of FIG. 2.
FIG. 2.

Oxygen-hydrogen RDFs of the q-TIP4P/F and q-SPC/Fw quantum water models obtained from PIMD simulations at 298 K and . The experimental RDF from Ref. 48 is shown for comparison (along with its associated error bars). The inset shows the intramolecular O–H peak at distances close to 1 Å.

Image of FIG. 3.
FIG. 3.

Hydrogen-hydrogen RDFs of the q-TIP4P/F and q-SPC/Fw quantum water models obtained from PIMD simulations at 298 K and . The experimental RDF from Ref. 48 is shown for comparison (along with its associated error bars).

Image of FIG. 4.
FIG. 4.

Densities at 1 atm pressure of the q-TIP4P/F and q-SPC/Fw water models obtained from PIMD simulations. The experimental density curve from Ref. 77 is shown for comparison. The red and blue curves through the calculated points are simply guides for the eye.

Image of FIG. 5.
FIG. 5.

IR absorption spectra of the q-TIP4P/F and q-SPC/Fw water models obtained from PA-CMD simulations at 298 K and . The upper panel shows the experimental spectrum from Ref. 63.

Image of FIG. 6.
FIG. 6.

As in Fig. 5 but for at a temperature of 298 K and a density of . In this case the experimental spectrum is only available above (Ref. 65).

Tables

Generic image for table
Table I.

Parameters in the q-TIP4P/F and q-SPC/Fw (Ref. 13) quantum water models.

Generic image for table
Table II.

Static equilibrium properties of the q-TIP4P/F and q-SPC/Fw quantum water models obtained from PIMD simulations. The standard errors in the final digits are given in parentheses. and are the ensemble-averaged values of the molecular dipole and tetrahedral quadrupole moments, is the liquid density at 298 K and 1 atm pressure, is the density at the temperature of maximum density, is the melting point, and is the dielectric constant.

Generic image for table
Table III.

Dynamical properties of liquid water at 298 K and (and heavy water at ) obtained from RPMD simulations of the q-TIP4P/F model. is the diffusion coefficient and is the order orientational relaxation time for molecular axis . The CMD results for the q-SPC/Fw model from Ref. 13 are provided for comparison.

Generic image for table
Table IV.

Classical vs quantum diffusion coefficients of several liquid water models, including the q-TIP4P/F model developed in this work. The second column gives the number of water molecules used in each simulation, and the third indicates the approximate quantum dynamical method employed. Where given, the number in parentheses indicates the standard error in the final digit. The last column gives the magnitude of the quantum effect, defined as . The average quantum effect from the earlier studies in the table is 1.46.

Generic image for table
Table V.

Classical vs quantum (RPMD) orientational relaxation times for the q-TIP4P/F water model at 298 K and . The numbers in parentheses are the standard errors in the final digits. The final column gives the ratio of the classical and quantum relaxation times as a measure of the magnitude of the quantum effect in orientational relaxation.

Generic image for table
Table VI.

Water monomer properties for the q-TIP4P/F model in classical and quantum (PIMD) simulations. Calculations were performed at a temperature of 298 K and density of . The standard errors in the final digits are given in parentheses.

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/content/aip/journal/jcp/131/2/10.1063/1.3167790
2009-07-08
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Competing quantum effects in the dynamics of a flexible water model
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3167790
10.1063/1.3167790
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