화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.111, No.31, 7317-7321, 2007
Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential
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.