Thermal decomposition of HN(3)

The Journal of Physical Chemistry. a
Vadim D Knyazev, Oleg P Korobeinichev

Abstract

The two-channel thermal decomposition of hydrogen azide, HN(3), was studied computationally. The reaction produces triplet or singlet NH and N(2). A model of the reaction was created on the basis of the theoretical study of the reaction potential-energy surface and microscopic reaction rates by Besora and Harvey (Besora, M.; Harvey, J. N. J. Chem. Phys. 2008, 129, 044303) and the experimental data on the energy-dependent rate constants reported by Foy et al. (Foy, B. R.; Casassa, M. P.; Stephenson, J. C.; King, D. S. J. Chem. Phys. 1990, 92, 2782) The properties of the model were adjusted to fit the calculated k(E) dependence to the experimental one. The experiments on thermal decomposition of HN(3) described in the literature were analyzed via kinetic modeling; the results of the analysis demonstrate that all but one of the existing studies were affected by contributions from secondary kinetics. The model of the reaction was then used in master-equation calculations of the pressure effects and the value of the critical energy transfer parameter, DeltaE(down), was adjusted based on agreement with the experimental k(T,P) data. Finally, the model was used to determine pressure- and temperature-dependent rate constants for both ch...Continue Reading

References

Jul 13, 2006·The Journal of Physical Chemistry. a·Alexander A ShestovVadim D Knyazev
Jan 3, 2007·Physical Chemistry Chemical Physics : PCCP·Jeremy N Harvey
Mar 12, 2008·Journal of Molecular Modeling·Jian-Guo ZhangHui-Hui Zheng
Aug 7, 2008·The Journal of Chemical Physics·Maria Besora, Jeremy Noel Harvey
Feb 25, 2009·The Journal of Physical Chemistry. a·Kristian W PaulKarl K Irikura

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