Computational Study of the Structure of Dinitraminic Acid, HN(NO2)2, and the Energetics of Some Possible Decomposition Steps
Abstract
MP2/6-3 1 G* geometry optimizations combined with non-local density functional energy calculations were used to determine the structure of dinitraminic acid, HN(NO2)2, and the energetics of several processes that may be involved in its decomposition. These include bond cleavage and also fragmentation induced by protonation. Density functional theory, Protonation, Dinitraminic acid, Bond-cleavage, Fragmentation.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 27, 1993
- Accession Number
- ADA274545
Entities
People
- Jorge M. Seminario
- Peter Politzer
Organizations
- University of New Orleans