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J Chem Phys. 2006 Apr 7;124(13):131102.

The calculated infrared spectrum of Cl- H2O using a full dimensional ab initio potential surface and dipole moment surface.

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1
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

Abstract

We report a full dimensional ab initio-based global potential energy surface (PES) and dipole moment surface (DMS) for Cl(-)H(2)O. Both surfaces are symmetric with respect to interchange of the H atoms. The PES is a fit to thousands of electronic energies calculated using the coupled-cluster method (CCSD(T)) with a moderately large basis (aug-cc-pVTZ). The infrared spectrum and vibrational dynamics are reported and compared to experiment. These results are analyzed by examination of wave function and the dipole surface.

PMID:
16613440
DOI:
10.1063/1.2186990
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