Investigation of the CH3CN-CO2 Potential Energy Surface (PES) Using Symmetry-Adapted Perturbation Theory (SAPT)

Report No. ARL-TR-2301
Authors: Hayes L. Williams, Betsy M. Rice, and Cary F. Chabalowski
Date/Pages: September 2000; 93 pages
Abstract: Symmetry-adapted perturbation theory (SAPT) has been used to investigate the intermolecular potential energy surface (PES) of CH3CN-CO2. A SAPT computation was performed for approximately 200 geometrical configurations using both a coarse grid in the five intermolecular coordinates as well as selected representative cuts. Four near-local minima are located on the PES. The deepest of these is - 2.90 kcal/mol.
Distribution: Approved for public release
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Last Update / Reviewed: September 1, 2000