A multi-configurational study of the one-dimensional dissociation of azidopentazole (N8) and derived N7CH isomers

Moshe Goldberg, Shmaryahu Hoz, Harold Basch

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

One-dimensional dissociation curves in N8 and derived N 7CH were calculated at the ab initio complete active space self-consistent field and multi-configuration quasidegenerate perturbation theory levels using the 6-311G(d) basis set. A limited active space of 12 electrons distributed among 11 molcular orbitals was used. The calculated barrier heights, either intrinsic or reduced by a triplet state crossing, are deemed to be too small to support either N8 or N7H as a high energy density material. The limited size of the active space and basis set used here caused discontinuities and different asymptotic fragmentations in some of the dissociation curves.

Original languageEnglish
Pages (from-to)135-143
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume663
Issue number1-3
DOIs
StatePublished - 28 Nov 2003

Keywords

  • Dissociation barriers
  • Exothermicity
  • High energy density material
  • Multi-configuration quasidegenerate perturbation
  • NCH
  • Ns

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