An AB Initio Study of Dimethyl Nitramine.

Abstract

The most stable configuration of Dimethyl Nitramine is non-planar in agreement with the low temperature x-ray diffraction structure, but in disagreement with the electron diffraction structure. One dimensional potential surfaces are calculated for the Nitrous Oxide inversion, Nitrogen Nitrogen torsion and methyl inversion internal coordinates. Methyl group inversion is a very low energy motion. Changing the coordinate from the planar position to 40 degrees out-of-plane requires only 400 cal/mole. The methyl group inversion ground vibrational state is below the inversion barrier, while all of the excited states are above the barrier.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1987
Accession Number
ADA183414

Entities

People

  • Floyd R. Cordell

Organizations

  • University of Texas at Austin

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Diffraction
  • Electron Diffraction
  • Electrons
  • Equations
  • First Principles Calculations
  • Geometry
  • Ground State
  • Low Temperature
  • Neutron Diffraction
  • Phase Transformations
  • Planar Structures
  • Potential Energy
  • Transition Temperature
  • X Rays

Fields of Study

  • Chemistry

Readers

  • Organic Chemistry
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene