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

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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 0K which is compared with experiment. Vibrational energies and the infrared spectra for DOD and HOD/DOH are also presented.

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