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Dehydrogenation of N2HX (X = 2 - 4) by nitrogen atoms: Thermochemical and kinetics.
- Source :
-
Journal of Chemical Physics . Nov2013, Vol. 139 Issue 19, p194301. 10p. 1 Diagram, 7 Charts, 4 Graphs. - Publication Year :
- 2013
-
Abstract
- Thermochemical and kinetics of sequential hydrogen abstraction reactions from hydrazine by nitrogen atoms were studied. The dehydrogenation was divided in three steps, N2H4 + N, N2H3 + N, and N2H2 + N. The thermal rate constants were calculated within the framework of canonical variational theory, with zero and small curvature multidimensional tunnelling corrections. The reaction paths were computed with the BB1K/aug-cc-pVTZ method and the thermochemical properties were improved with the CCSD(T)/CBS//BB1K/aug-cc-pVTZ approach. The first dehydrogenation step presents the lowest rate constants, equal to 1.22 × 10-20 cm3 molecule-1 s-1 at 298 K. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DEHYDROGENATION
*ELIMINATION reactions
*DYNAMICS
*ATOMS
*HYDRAZINES
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 139
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 92706793
- Full Text :
- https://doi.org/10.1063/1.4830099