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Title: A relationship between the impact sensitivity and the electronic structures for the unique N-N bond in the HMX polymorphs

Abstract

Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) is one of the most important of the energetic ingredients that are used in various propellants and explosives. Ab initio self-consistent field (the 4-31G level) and second-order Moeller-Plesset perturbation calculations (the MP2/4-31G level) have been carried out on the electronic and the molecular structure of the HMX polymorphs ([alpha], [beta], [gamma], [delta]) in crystal. It is found that there is an intimate relationship between the impact sensitivity ([beta] [much lt] [alpha] [<=] [gamma] < [delta]) and total energy ([beta] < [alpha] < [gamma] < [delta]). Furthermore, in order to investigate the quantum chemical characteristics of the N-N bond in connection with impact sensitivity in HMX polymorphs ([alpha], [beta], [gamma], [delta]), an N-N binding potential curve (the MP2/4-31G level) was plotted as a function of the N-N bond length. In order to characterize potential energy curve as a function of the N-N bond length, a new parameter [delta]D (the crystal effect parameter) was defined as the difference between partially optimized N-N bond length and the N-N bond length in the crystal. A good correlation between the [delta]D values of the HMX polymorphs and the impact sensitivity was found. The physicochemical meaning of the [delta]D value is discussed in connectionmore » with the impact sensitivity.« less

Authors:
; ; ; ;  [1]
  1. (Hiroshima Univ., Kagamiyama (Japan). Dept. of Chemistry)
Publication Date:
OSTI Identifier:
5179425
Resource Type:
Journal Article
Journal Name:
Combustion and Flame; (United States)
Additional Journal Information:
Journal Volume: 96:4; Journal ID: ISSN 0010-2180
Country of Publication:
United States
Language:
English
Subject:
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; NITRO COMPOUNDS; ELECTRONIC STRUCTURE; IMPACT STRENGTH; CHEMICAL BONDS; CHEMICAL EXPLOSIVES; CORRELATIONS; EXPLOSIVES; MECHANICAL PROPERTIES; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; 450100* - Military Technology, Weaponry, & National Defense- Chemical Explosions & Explosives

Citation Formats

Kohno, Y., Maekawa, K., Tsuchioka, T., Hashizume, T., and Imamura, A.. A relationship between the impact sensitivity and the electronic structures for the unique N-N bond in the HMX polymorphs. United States: N. p., 1994. Web. doi:10.1016/0010-2180(94)90103-1.
Kohno, Y., Maekawa, K., Tsuchioka, T., Hashizume, T., & Imamura, A.. A relationship between the impact sensitivity and the electronic structures for the unique N-N bond in the HMX polymorphs. United States. doi:10.1016/0010-2180(94)90103-1.
Kohno, Y., Maekawa, K., Tsuchioka, T., Hashizume, T., and Imamura, A.. Tue . "A relationship between the impact sensitivity and the electronic structures for the unique N-N bond in the HMX polymorphs". United States. doi:10.1016/0010-2180(94)90103-1.
@article{osti_5179425,
title = {A relationship between the impact sensitivity and the electronic structures for the unique N-N bond in the HMX polymorphs},
author = {Kohno, Y. and Maekawa, K. and Tsuchioka, T. and Hashizume, T. and Imamura, A.},
abstractNote = {Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) is one of the most important of the energetic ingredients that are used in various propellants and explosives. Ab initio self-consistent field (the 4-31G level) and second-order Moeller-Plesset perturbation calculations (the MP2/4-31G level) have been carried out on the electronic and the molecular structure of the HMX polymorphs ([alpha], [beta], [gamma], [delta]) in crystal. It is found that there is an intimate relationship between the impact sensitivity ([beta] [much lt] [alpha] [<=] [gamma] < [delta]) and total energy ([beta] < [alpha] < [gamma] < [delta]). Furthermore, in order to investigate the quantum chemical characteristics of the N-N bond in connection with impact sensitivity in HMX polymorphs ([alpha], [beta], [gamma], [delta]), an N-N binding potential curve (the MP2/4-31G level) was plotted as a function of the N-N bond length. In order to characterize potential energy curve as a function of the N-N bond length, a new parameter [delta]D (the crystal effect parameter) was defined as the difference between partially optimized N-N bond length and the N-N bond length in the crystal. A good correlation between the [delta]D values of the HMX polymorphs and the impact sensitivity was found. The physicochemical meaning of the [delta]D value is discussed in connection with the impact sensitivity.},
doi = {10.1016/0010-2180(94)90103-1},
journal = {Combustion and Flame; (United States)},
issn = {0010-2180},
number = ,
volume = 96:4,
place = {United States},
year = {1994},
month = {3}
}