COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS

Authors
POLITZER P SEMINARIO JM
Citation
P. Politzer et Jm. Seminario, COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS, Chemical physics letters, 216(3-6), 1993, pp. 348-352
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
216
Issue
3-6
Year of publication
1993
Pages
348 - 352
Database
ISI
SICI code
0009-2614(1993)216:3-6<348:CSOTSO>2.0.ZU;2-6
Abstract
MP2/6-31G geometric optimizations combined with non-local density fun ctional energy calculations were used to determine the structure of di nitraminic acid, HN(NO2)(2), and the energetics of several processes t hat may be involved in its decomposition. These include bond cleavage and also fragmentation induced by protonation.