Journal of Physical Chemistry A, Vol.102, No.35, 6981-6992, 1998
Investigation of the CH3CN-CO2 potential energy surface using symmetry-adapted perturbation theory
Symmetry-adapted perturbation theory (SAPT) has been used to investigate the intermolecular potential energy surface of CH3CN-CO2. A SAPT computation was performed for approximately 200 geometrical configurations using both a coarse grid in the five intermolecular coordinates and selected representative cuts. Four near-local minima are located on the potential energy surface. The deepest of these is -2.90 kcal/mol.
Keywords:MANY-BODY THEORY;CORRELATED MOLECULAR CALCULATIONS;FULL CONFIGURATION-INTERACTION;GAUSSIAN-BASIS SETS;INTERMOLECULAR INTERACTIONS;AB-INITIO;QUADRUPOLE-MOMENTS;DISPERSION ENERGY;INFRARED-SPECTRUM;HE-HF