Vibrational Levels of Methanol Calculated by the Reaction Path Version of MULTIMODE,Using an ab initio,Full-Dimensional Potential

摘要

An accurate potential energy surface has been determined for methanol from ab initio potential data at the CCSD(T)level of theory with an aug-cc-pVTZ basis.The resulting potential function is valid over all twelve vibrational degrees of freedom for all near-equilibrium and torsional configurations.A torsional reaction path has been derived for this potential,from which the low-lying vibrational levels of methanol have been calculated by the reaction path version of MULTIMODE.Comparisons with experiment and other calculations are made.