Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction

Yang, Huan, Hankel, M., Varandas, Antonio and Han, Keli (2010) Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction. Physical Chemistry Chemical Physics, 12 33: 9619-9623. doi:10.1039/c003930f

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Author Yang, Huan
Hankel, M.
Varandas, Antonio
Han, Keli
Title Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2010
Sub-type Article (original research)
DOI 10.1039/c003930f
Volume 12
Issue 33
Start page 9619
End page 9623
Total pages 5
Place of publication Cambridge, England, U.K.
Publisher Royal Society of Chemistry
Collection year 2011
Language eng
Abstract Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (12A0 and 22A0) and also adiabatic quantum calculations on the lowest adiabatic PES are reported for the title reaction. Reaction probabilities for total angular momenta, J, varying from 0 to 160, are calculated to obtain the integral cross section (ICS) for collision energies ranging from 0.05 to 1.0 eV. Calculations using both the close coupling and the Centrifugal Sudden (CS) approximation are carried out to evaluate the role of Coriolis coupling effects for this reaction. The results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of NH (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study.
Keyword Potential-energy Surface
Electronic manifold
Ab-initio
Flames
Mechanism
Ammonia
HN2
HN2((2)A')
Combustion
Hydrazine
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2011 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Citation counts: TR Web of Science Citation Count  Cited 10 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 11 times in Scopus Article | Citations
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Created: Sun, 05 Sep 2010, 00:02:53 EST