Accession Number:

ADA610728

Title:

Methods for Using Ab Initio Potential Energy Surfaces in Studies of Gas-Phase Reactions of Energetic Molecules

Descriptive Note:

Final rept. 1 Sep 2009-31 Aug 2013

Corporate Author:

MISSOURI UNIV-COLUMBIA

Personal Author(s):

Report Date:

2014-08-20

Pagination or Media Count:

10.0

Abstract:

The focus of this research was to apply efficient methods for using ab initio potential energy surfaces PESs computed with high levels of quantum chemistry theory to predict chemical reaction properties of energetic molecules. The project has provided results of direct relevance to understanding the chemistry of energetic materials, particularly, 1,3,3-trinitroazetidine TNAZ decomposition.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE