MOLECULAR MODELING OF TETRAZENE DECOMPOSITION

Authors
MEI GC PICKETT JW
Citation
Gc. Mei et Jw. Pickett, MOLECULAR MODELING OF TETRAZENE DECOMPOSITION, Propellants, explosives, pyrotechnics, 23(4), 1998, pp. 172-178
Citations number
5
Categorie Soggetti
Engineering, Chemical","Chemistry Applied
Journal title
Propellants, explosives, pyrotechnics → ACNP
ISSN journal
07213115
Volume
23
Issue
4
Year of publication
1998
Pages
172 - 178
Database
ISI
SICI code
0721-3115(1998)23:4<172:MMOTD>2.0.ZU;2-7
Abstract
Semi-empirical quantum mechanic code PM3 was used to model the tetraze ne decomposition. This was simulated by breaking the bond between the tetrazoyl group and azoaminoguanidinyl group (AAG). One-dimensional an d two-dimensional potential energy maps were calculated, from which ac tivation energy and activation entropy were derived. Those calculated values compared favorably to the experimental values.