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

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 kcal/mol.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2000
Accession Number
ADA383319

Entities

People

  • Betsy M. Rice
  • Cary F. Chabalowski
  • Hayes L. Williams

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Angular Momentum
  • Cartesian Coordinates
  • Chemistry
  • Computations
  • Energetic Materials
  • Energy
  • Geometry
  • Grids
  • Military Research
  • Molecular Physics
  • Perturbation Theory
  • Perturbations
  • Physical Chemistry
  • Plastic Explosives
  • Potential Energy
  • Symmetry
  • Wave Functions

Fields of Study

  • Physics

Readers

  • Geotechnical Engineering.
  • Quantum Chemistry