Analytical Potential Energy Surface for Methylene Nitramine (CH2NNO2).

Abstract

An analytic potential energy surface (PES) that accurately describes the reaction of CH2NNO2 was developed. The surface is based on MCSCF and MRCI calculations of Mowrey et al. (1990). The two primary decomposition pathways that can be described by this PES are (I) N-N bond scission to form H2CN and NO2 and (II) concerted dissociation via a five-center transition state to eliminate HONO + HCN. The classical barrier heights differ by 2 kcal/mol. Thermal rates, calculated with Variational Transition State Theory, were used to parameterize this function to agree with the Mowrey et al. results. This model can be used in molecular dynamics or Monte Carlo simulations for this chemical system. jg

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Feb 01, 1995
Accession Number
ADA291247

Entities

People

  • Betsy M. Rice
  • Donald L. Thompson
  • George F. Adams
  • Michael R Page

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Reactions
  • Chemistry
  • Decomposition
  • Dissociation
  • Dynamics
  • Energy
  • Equations
  • Geometry
  • Heat Of Activation
  • Military Research
  • Molecular Dynamics
  • Physical Chemistry
  • Physics
  • Potential Energy
  • Quantum Chemistry
  • Simulations

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry