Ab Initio Calculations of Stationary Points on the Potential Energy Surface and Determination of Kinetic Isotope Effects for the Reaction of CO with Cu2O

  • K. Poljanec
  • M. Hodosceck
  • I. Kobal
Part of the NATO ASI Series book series (NSSB, volume 283)


The mechanism of the reaction of CO with Cu2O was investigated in our laboratory by studying carbon kinetic isotope effects; the experimental work was carried out some years ago [1], while their theoretical interpretation according to Bigeleisen formalism [2] was published recently [3].


Potential Energy Surface Hessian Matrix Copper Atom Molecular Electrostatic Potential Transition State Theory 
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Copyright information

© Plenum Press, New York 1992

Authors and Affiliations

  • K. Poljanec
    • 1
  • M. Hodosceck
    • 2
  • I. Kobal
    • 1
  1. 1.J. Stefan InstitutLjubljanaYugoslavia
  2. 2.Boris Kidric Institute of ChemistryLjubljanaYugoslavia

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