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Title: Dehydrogenation of N{sub 2}H{sub X} (X = 2 − 4) by nitrogen atoms: Thermochemical and kinetics

Thermochemical and kinetics of sequential hydrogen abstraction reactions from hydrazine by nitrogen atoms were studied. The dehydrogenation was divided in three steps, N{sub 2}H{sub 4} + N, N{sub 2}H{sub 3} + N, and N{sub 2}H{sub 2} + 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{sup −20} cm{sup 3} molecule{sup −1} s{sup −1} at 298 K.
Authors:
;  [1] ;  [2] ;  [3] ;  [1]
  1. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos 12.228-900, São Paulo (Brazil)
  2. (Brazil)
  3. Divisão de Aerotermodinâmica e Hipersônica, Instituto de Estudos Avançados, São José dos Campos 12.229-840, São Paulo (Brazil)
Publication Date:
OSTI Identifier:
22251426
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DEHYDROGENATION; HYDRAZINE; HYDROGEN; NITROGEN; REACTION KINETICS; TUNNEL EFFECT