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  • Title: The calculated infrared spectrum of Cl- H2O using a full dimensional ab initio potential surface and dipole moment surface.
    Author: Rheinecker JL, Bowman JM.
    Journal: J Chem Phys; 2006 Apr 07; 124(13):131102. PubMed ID: 16613440.
    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.
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