Collaborative Experimental and Theoretical Study of the Photodissociation and Reactions of the Azide Radical

Abstract

A theoretical investigation of the energetics of the dissociation of ground state hydrazoic acid HN3 and the azide radical N3 has been carried out through complete active space SCF and multi-reference configuration interaction calculations with large basis sets. Of particular interest was (a) The determination of the bond dissociation energies of HN3 and N3, (b) The location of the geometry and topology of the transition state for spin-forbidden decomposition and the corresponding activation energy, and (c) The investigation of the magnitude and origin of exit channel barriers in the spin-allowed decomposition pathway. Keywords: Hydrazoic acid, Azide radical, Photodissociation, Electronic quenching, Chemical reaction.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Feb 22, 1988
Accession Number
ADA205597

Entities

People

  • Millard H. Alexander
  • Paul J. Dagdigian

Organizations

  • Johns Hopkins University

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Chemical Reaction Properties
  • Chemical Reactions
  • Contracts
  • Decomposition
  • Dissociation
  • Energy
  • Free Radicals
  • Geometry
  • Ground State
  • Heat Of Activation
  • Hydrazoic Acid
  • Ionization
  • Photodissociation
  • Security
  • Topology
  • Transitions
  • Two Dimensional

Readers

  • Quantum Chemistry
  • Rocket Propulsion.

Technology Areas

  • Microelectronics
  • Space