Quantum mechanical reactive scattering for planar atom plus diatom systems. II. Accurate cross sections for H+H2

George C Schatz, Aron Kuppermann

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Abstract

The results of an accurate quantum mechanical treatment of the planar H+H2 exchange reaction on a realistic potential energy surface are presented. Full vibration-rotation convergence was achieved in the calculations, and this, together with a large number of auxiliary convergence and invariance tests, indicates that the cross sections are accurate to 5% or better. The reactive differential cross sections are always backward peaked over the range of total energies from 0.3 to 0.65 eV. Nonreactive j=0 to j′=2 cross sections are backward peaked at low energy (0.4 eV) shifting to sidewards peaking for E>0.5 eV. Quantum symmetry interference oscillations are very significant in the j=0 to j′=2 para-to-para cross sections for E≥0.6 eV. Reactive integral cross sections show two distinct kinds of energy dependence. At low energy (

Original languageEnglish
Pages (from-to)4624-4641
Number of pages18
JournalJournal of Chemical Physics
Volume65
Issue number11
Publication statusPublished - 1976

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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