Accession Number:

ADA383319

Title:

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

Descriptive Note:

Final rept. Jun 1996-May 1998

Corporate Author:

ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD

Report Date:

2000-09-01

Pagination or Media Count:

93.0

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 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.

Subject Categories:

  • Inorganic Chemistry
  • Organic Chemistry
  • Energy Storage

Distribution Statement:

APPROVED FOR PUBLIC RELEASE