Accession Number : ADA291247

Title :   Analytical Potential Energy Surface for Methylene Nitramine (CH2NNO2).

Descriptive Note : Final rept. Sep 93-Jun 94,

Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD

Personal Author(s) : Rice, Betsy M. ; Adams, George F. ; Page, Michael ; Thompson, Donald L.

PDF Url : ADA291247

Report Date : FEB 1995

Pagination or Media Count : 38

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

Descriptors :   *NITROGEN, *SURFACES, *METHYLENES, *POTENTIAL ENERGY, *NITRAMINES, THERMAL PROPERTIES, SIMULATION, DYNAMICS, QUANTUM THEORY, THEORY, RATES, MONTE CARLO METHOD, CHEMICAL BONDS, CHEMISTRY, TRANSITIONS, DISSOCIATION, DECOMPOSITION, MOLECULAR PROPERTIES.

Subject Categories : Organic Chemistry
      Inorganic Chemistry
      Physical Chemistry
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE