Energy changes associated with some decomposition steps of 1,3,3-trinitroazetidine. A non-local density functional study Academic Article uri icon

abstract

  • 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. © 1993.

author list (cited authors)

  • Politzer, P., & Seminario, J. M.

citation count

  • 37

complete list of authors

  • Politzer, Peter||Seminario, Jorge M

publication date

  • May 1993