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Adiabatic quantum dynamics calculations of the rate constant for the N+NH→N2+H reaction

Authors :
Huan Yang
António J. C. Varandas
Source :
Chemical Physics Letters. 497:159-162
Publication Year :
2010
Publisher :
Elsevier BV, 2010.

Abstract

We present quantum mechanical calculations for the title reaction employing an adiabatic time-dependent wavepacket method. The initial state specified rate constants calculated from the fitted integral cross sections (ICSs) cover temperatures between 10 and 4000 K. ICSs obtained from the capture model method are also given. This approximation should give reliable estimates of the exact ICSs if denser partial waves are used for the low-energy region.

Details

ISSN :
00092614
Volume :
497
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........1a224f0555b452e1fed3dadb54bc4d6d