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

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.

authors

• Seminario, Jorge

published proceedings

• CHEMICAL PHYSICS LETTERS

author list (cited authors)

• POLITZER, P., & SEMINARIO, J. M.

citation count

• 43

complete list of authors

• POLITZER, P||SEMINARIO, JM

publication date

• May 1993

publisher

• Elsevier  Publisher

keywords

• 34 Chemical Sciences
• 3407 Theoretical And Computational Chemistry
• 7 Affordable And Clean Energy

Digital Object Identifier (DOI)

• 10.1016/0009-2614(93)85006-A

start page

• 27

end page

• 30

volume

• 207

issue

• 1

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2F0009-2614%2893%2985006-a

user-defined tag

• 7 Affordable and Clean Energy