Approximate quantum scattering studies of the CN+H2 reaction

Toshiyuki Takayanagi, Marc A. Ter Horst, George C Schatz

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Abstract

Reduced dimensionality quantum scattering calculations have been carried out for the H2+CN→HCN+H reaction. A new potential energy surface, which has recently been developed on the basis of extensive ab initio molecular orbital calculations, has been employed. In order to study the effect of H2CN complex-formation on the hydrogen abstraction, three active degrees of freedom have been considered in the scattering calculations: the H-H internuclear distance, the H-GCN distance (where GCN is the center of mass of CN) and the angle between H-H and H-GCN. This reduces the problem to the usual atom-diatom scattering calculation for H2+A, where A represents a pseudoatom. A hyperspherical coordinate coupled-channel method has been used to solve the Schrodinger equation. The reaction probabilities calculated show that H2CN complex-formation mechanism is not important for the hydrogen abstraction channel in the energy range considered in the present calculations. On the other hand, complex-formation is important for inelastic processes such as H+HCN(v,j)→H+HCN(v′,j′), where v and j are the C-H local vibrational and rotational quantum numbers of HCN. This is consistent with previous full-dimensional quasiclassical trajectory calculations. The reaction probabilities, final vibrational distributions, and thermal rate constants calculated with the present reduced dimensionality theory have been critically compared with those calculated using quasiclassical trajectories and with other approximate quantum scattering methods including the adiabatic-bend approximation and the rotating-bond approximation.

Original languageEnglish
Pages (from-to)2309-2316
Number of pages8
JournalJournal of Chemical Physics
Volume105
Issue number6
Publication statusPublished - Aug 8 1996

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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