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Molecular dynamics integration and molecular vibrational theory. III. The infrared spectrum of water
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10.1063/1.1884609
/content/aip/journal/jcp/122/17/10.1063/1.1884609
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1884609

Figures

Image of FIG. 1.
FIG. 1.

Description of the positions of atoms in the equilibrium configuration of a water molecule. The orthogonal unit vectors and are the two unit vectors, which define the internal coordinate system of a molecule.

Image of FIG. 2.
FIG. 2.

(a) Error in the total energy of the system of 256 water molecules with at using the LFV, SISM, and SISM-MTS for . (b) Error in total energy of the system of 256 water molecules with at using the LFV-EQ, SISM-EQ, and SISM-MTS-EQ for .

Image of FIG. 3.
FIG. 3.

(Color) IR spectrum (arbitrary units) of bulk water at calculated by LFV, SISM, and SISM-MTS using an integration time step of (a) and (b) .

Image of FIG. 4.
FIG. 4.

(Color) IR spectrum (arbitrary units) of bulk water at calculated by LFV, SISM, and SISM-MTS using an integration time step of (a) and (b) .

Image of FIG. 5.
FIG. 5.

(Color) IR spectrum (arbitrary units) of bulk water at calculated by LFV-EQ, SISM-EQ, and SISM-MTS-EQ using an integration time step of (a) and (b) .

Tables

Generic image for table
Table I.

Parameters of the flexible TIP3P model of the molecule (Refs. 18 and 19). The quantity is the elementary charge.

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Table II.

Experimental vibrational frequencies of the molecule (Ref. 47) and normal mode frequencies of the molecule determined by normal mode analysis using parameters from Table I.

Generic image for table
Table III.

Comparison of , , and calculated by the LFV, SISM, and SISM-MTS. We give the positions and heights of the first maximum of the calculated functions and the corresponding experimental values (Ref. 42).

Generic image for table
Table IV.

Comparison of , , and calculated by the LFV-EQ, SISM-EQ, and SISM-MTS-EQ. We give the positions and heights of the first maximum of the calculated functions and the corresponding experimental values (Ref. 42).

Generic image for table
Table V.

Diffusion coefficient for the system of 256 flexible TIP3P water molecules calculated using Eq. (3) (MSD) and Eq. (1) (VAC) and various integration time steps. Experimental value of for liquid water at is (Ref. 37).

Generic image for table
Table VI.

Diffusion coefficient for the system of 256 flexible TIP3P water molecules calculated using Eq. (3) (MSD) and Eq. (1) (VAC) and various integration time steps. Experimental value of for liquid water at is (Ref. 37).

Generic image for table
Table VII.

Orientational correlation times for the system of 256 flexible TIP3P water molecules at obtained by using various integration time steps. The corresponding experimental values of at are (Ref. 48), (Ref. 24), (Ref. 43).

Generic image for table
Table VIII.

Orientational correlation times for the system of 256 flexible TIP3P water molecules at obtained by using various integration time steps. The corresponding experimental values of at are (Ref. 48), (Ref. 24), (Ref. 43).

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/content/aip/journal/jcp/122/17/10.1063/1.1884609
2005-04-29
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics integration and molecular vibrational theory. III. The infrared spectrum of water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1884609
10.1063/1.1884609
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