The reaction of NH[sub 2] ([ital X] [sup 2][ital B][sub 1]) with O ([ital X] [sup 3][ital P]): A theoretical study employing Gaussian 2 theory

Journal Article · Fri Jul 15 00:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.467828· OSTI ID:7197507

Yang, D L; Koszykowski, M L; Durant, Jr, J L ^[1]

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1. Center for Combustion and Materials Science and Technology, Sandia National Laboratories, Livermore, California 94551-0969 (United States)

The ground [sup 2][ital A][double prime] and excited [sup 4][ital A][prime] surfaces for the reaction of NH[sub 2] ([ital X] [sup 2][ital B][sub 1]) with O ([ital X] [sup 3][ital P]), have been characterized by calculating energies, geometries, and frequencies for all important stationary points connecting reactants and products. The Gaussian 2 methodology was used for all calculations with further refinement for transition state properties made by calculating energies using QCISD/6--311G([ital d],[ital p]) geometries and frequencies. The results predict that, on the [sup 2][ital A][double prime] surface, an H[sub 2]NO intermediate is formed which is 87.6 kcal/mol below the separated NH[sub 2]+O reactants. This intermediate may either fragment to form H+HNO or H[sub 2]+NO, or undergo a 1,2 hydrogen shift to form [ital trans]-HNOH. This second intermediate may dissociate to either NH+OH or H+HNO, or isomerize to [ital cis]-HNOH which, in turn, may dissociate into the same products. The abstraction reaction NH[sub 2]+O[r arrow]NH+OH was found to have a transition state 6.7 kcal/mol above the energy of the separated reactants.

• OSTI ID: 7197507
• Journal Information: Journal of Chemical Physics; (United States), Vol. 101:2; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
NITROGEN HYDRIDES
CHEMICAL REACTIONS
OXYGEN
DISSOCIATION
ENERGY SPECTRA
EXCITED STATES
GAUSSIAN PROCESSES
GEOMETRY
GROUND STATES
PRECURSOR
YIELDS
ELEMENTS
ENERGY LEVELS
HYDRIDES
HYDROGEN COMPOUNDS
MATHEMATICS
NITROGEN COMPOUNDS
NONMETALS
SPECTRA
400201* - Chemical & Physicochemical Properties