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Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at
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10.1063/1.1867437
/content/aip/journal/jcp/122/14/10.1063/1.1867437
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/14/10.1063/1.1867437

Figures

Image of FIG. 1.
FIG. 1.

Reference axis system and phases of symmetry curvilinear coordinates. is the molecular symmetry plane and the axis bisects the angle. representation, customarily used for prolate top molecules (Ref. 31).

Tables

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Table I.

Self-consistent-field values for the static dipole polarizability of .

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Table II.

(Å), (deg Å), and (Å), Eqs. (1)–(3), dependence of the linear response and the orbital-relaxed finite field static dipole polarizability.

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Table III.

Electron correlation corrected values of the static dipole polarizability of with , PA (Ref. 19), and KE4 basis sets at the experimental geometry and .

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Table IV.

Comparison of theoretical predictions for static and dynamic at dipole polarizability of . and (averaged zero-point geometry).

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Table V.

CCDS(T) energies and orbital-relaxed finite field values of the static dipole polarizability of with POL1 (Ref. 36), Nasa-Ames-ANO (Ref. 37), (Ref. 34), (Ref. 34), KT3, KT4, , PA (Ref. 19), PA1, PA2, and PA3 basis sets. and .

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Table VI.

Fitted coefficients of Eq. (4) up to for the diagonal Cartesian components of the ab initio linear response dipole polarizability of at the level of theory.

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Table VII.

Fitted coefficients of Eq. (4) up to for the Cartesian component of the ab initio linear response dipole polarizability of at the level of theory.

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Table VIII.

Comparison of experimental and theoretical Raman intensity activity coefficients and depolarization ratios (in parentheses) of , , and vibrational bands of the molecule calculated at different levels of theory.

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Table IX.

Vibrational averages to the ab initio linear response dipole polarizability at and at for the six lowest energy vibrational states of , , and HDO molecules. in HDO molecule (Ref. 43) and there exists a slight contribution for the reference axis system used in this work, Fig. 1.

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Table X.

Comparison of the vibrational average of the static dipole polarizability for the ground vibrational state of molecule.

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Table XI.

Comparison of the ZPVCs to the mean and anisotropy of the static dipole polarizability for the ground vibrational state of , , and HDO molecules.

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/content/aip/journal/jcp/122/14/10.1063/1.1867437
2005-04-11
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5nm
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/14/10.1063/1.1867437
10.1063/1.1867437
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