The calculated infrared spectrum of Cl-H2O using a 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 (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. (c) 2006 American Institute of Physics.