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

J. Chem. Phys. 124, 131102 (2006); doi:10.1063/1.2186990

Published 4 April 2006

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Jaime L. Rheinecker and Joel M. Bowman
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322
We report a full dimensional ab initio-based global potential energy surface (PES) and dipole moment surface (DMS) for Cl–H2O. 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. ©2006 American Institute of Physics
History: Received 19 December 2005; accepted 21 February 2006; published 4 April 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/131102/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 33.20.Ea
    Infrared molecular spectra
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • YEAR: 2006

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (17)
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