Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential |
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Authors: | Bowman Joel M Huang Xinchuan Handy Nicholas C Carter Stuart |
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Institution: | Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. jmbowma@emory.edu |
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Abstract: | 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. |
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