Molecular Orbital Calculation of Indices of Impact and Shock Induced Reactivity in Trinitroaromatic Molecules

  • F. J. Owens
  • P. Politzer


The phenomena of impact and shock induced explosion has been mostly modeled by continuum ,thermodynamic macroscopic approaches emphasizing the influence of physical properties on the process. Unfortunately these approaches while satisfying engineering design give little insight into the fundamental cause of explosion, the chemical reactions In the case of impact or shock induced explosion mechanical failure generates heat which causes the molecule to react. Both the innate reactivity of the molecules and the overall mechanical properties of the explosive will relate to the internal molecular structure of the constituent molecules of the materials.


Electrostatic Potential Detonation Velocity Molecular Orbital Calculation Innate Reactivity Impact Sensitivity 
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Copyright information

© Plenum Press, New York 1986

Authors and Affiliations

  • F. J. Owens
    • 1
  • P. Politzer
    • 2
  1. 1.Energetic Materials LaboratoryARDCDoverUSA
  2. 2.Energetic Materials LaboratoryUniversity of New OrleansDoverUSA

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