TY - JOUR
T1 - A multi-configurational study of the one-dimensional dissociation of azidopentazole (N8) and derived N7CH isomers
AU - Goldberg, Moshe
AU - Hoz, Shmaryahu
AU - Basch, Harold
PY - 2003/11/28
Y1 - 2003/11/28
N2 - 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.
AB - 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.
KW - Dissociation barriers
KW - Exothermicity
KW - High energy density material
KW - Multi-configuration quasidegenerate perturbation
KW - NCH
KW - Ns
UR - http://www.scopus.com/inward/record.url?scp=0344874114&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2003.08.137
DO - 10.1016/j.theochem.2003.08.137
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AN - SCOPUS:0344874114
SN - 0166-1280
VL - 663
SP - 135
EP - 143
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -