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

摘要

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. (c) 2006 American Institute of Physics.