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Molecular Modeling of Tetrazene Decomposition
Author(s) -
Mei George C.,
Pickett James W.
Publication year - 1998
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/(sici)1521-4087(199808)23:4<172::aid-prep172>3.0.co;2-e
Subject(s) - chemistry , thermodynamics , physics , humanities , philosophy
Semi‐empirical quantum mechanic code PM3 was used to model the tetrazene decomposition. This was simulated by breaking the bond between the tetrazoyl group and azoaminoguanidinyl group (AAG). One‐dimensional and two‐dimensional potential energy maps were calculated, from which activation energy and activation entropy were derived. Those calculated values compared favorably to the experimental values.