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  • Title: The calculated infrared spectrum of Cl-H2O using a new full dimensional ab initio potential surface and dipole moment surface.
    Author: Rheinecker J, Bowman JM.
    Journal: J Chem Phys; 2006 Oct 07; 125(13):133206. PubMed ID: 17029453.
    Abstract:
    We report a full dimensional, ab initio-based global potential energy surface (PES) and dipole moment surface 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). Vibrational energies and wave functions are accurately obtained using MULTIMODE. The wave function and dipole moment surface are used to calculate and analyze the pure infrared spectrum at 0 K which is compared with experiment. Vibrational energies and the infrared spectra for DOD and HOD/DOH are also presented.
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