Energy Changes Associated with Some Decomposition Steps of 1,3,3-Trinitroazetidine. A Non-Local Density Functional Study. (Reannouncement with New Availability Information)

摘要

A non-local density functional approach has been used to compute the energychanges 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.... 1,3,3-trinitroazetidine, Non-local density functional, Decomposition energetics.