Investigation of the CH3CN-CO2 Potential Energy Surface (PES) Using Symmetry-Adapted Perturbation Theory (SAPT)
作者： Hayes L. Williams , Betsy M. Rice , Cary F. Chabalowski
DOI: 10.1021/JP980935Q
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摘要: Abstract : Symmetry-adapted perturbation theory (SAPT) has been used to invesflgate me intermolecular potential energy surface (PES) of CH3CN-C02. A SAPT computation was performed for approximately 200 geometrical configurations using both a coarse grid in the five coordinates as well selected representative cuts. Four near-local minima are located on PES. The deepest these is -2.90 kcal/mol.
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