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ENERGY CHANGES ASSOCIATED WITH SOME DECOMPOSITION STEPS OF 1,3,3-TRINITROAZETIDINE - A NONLOCAL DENSITY-FUNCTIONAL STUDY

被引：38
作者：
POLITZER, P
SEMINARIO, JM
机构：
[1] Department of Chemistry, University of New Orleans, New Orleans
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 01期
关键词：
D O I：
10.1016/0009-2614(93)85006-A
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A non-local density functional approach has been used to compute the energy changes for the individual steps in three proposed decomposition pathways of 1,3,3-trinitroazetidine. The loss of the second NO2 is the first step at which their energetics are qualitatively different. It is concluded that products will be obtained from all three pathways.
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页码：27 / 30
页数：4
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