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Reduced-dimensionality and direct trajectory calculations for the C(3PJ) + NH2(2B1) reaction

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
417
Identifiers
DOI: 10.1016/j.cplett.2005.10.005
Disciplines
  • Physics

Abstract

Abstract Nonadiabatic transitions through spin–orbit interaction for the C( 3 P J ) + H 2( 2B 1) reaction were investigated by ab initio electronic structure calculations and quantum reactive scattering calculations. It has been found that the reactivity for the J = 0 and J = 1 states is quite large. Ab initio direct trajectory calculations on the lowest doublet potential energy surface have also been carried out in order to understand the HNC production mechanism. We have found that HNC is mostly produced via direct mechanism, in which the H elimination occurs directly from the CNH 2 intermediate, initially formed by the addition of C to NH 2.

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