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The Journal of Chemical Physics
Article . 2005 . Peer-reviewed
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Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5nm

Authors: Avila, Gustavo;

Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5nm

Abstract

Coupled cluster calculations with a carefully designed basis set have been performed to obtain both static, α, and dynamic at 514.5nm, α(514.5nm), dipole polarizability surfaces of water. We employed a medium size basis set (13s10p6d3f∕9s6p2d1f)[9s7p6d3f∕6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree–Fock limit for α [G. Maroulis, J. Chem. Phys. 94, 1182 (1991)]. The α and α(514.5nm) surfaces were able to reproduce all the experimentally available information about the dipole polarizability of water, especially the Raman spectra of gaseous H2O, D2O, and HDO. Vibrational averages for the dipole polarizability of water molecule are also reported.

Keywords

Polarisability, Coupled cluster calculations, Heavy water, Water, Ab initio calculations, Raman spectra, Vibrational states, GTO calculations, HF calculations

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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