Investigation of the CH3CN-CO2 Potential Energy Surface (PES) Using Symmetry-Adapted Perturbation Theory (SAPT)
Final rept. Jun 1996-May 1998
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD
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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 intermolecular coordinates as well as selected representative cuts. Four near-local minima are located on the PES. The deepest of these is -2.90 kcalmol.
- Inorganic Chemistry
- Organic Chemistry
- Energy Storage