Application of the Energy Minimization Method to a Search for the Transition State for the H2 + D2 Exchange Reaction

  • Michael J. Rothman
  • Lawrence L. LohrJr.
  • Carl S. Ewig
  • John R. Van Wazer


A major question in quantum chemistry is: How do hydrogen molecules exchange hydrogen atoms? Many have considered this query,1-18 but none have satisfactorily answered it. Bimolecular exchange has been studied with increasingly sophisticated methodology (large configuration interactions, double-zeta-plus-polarization basis sets).7 Geometries considered for the transition-state include: squares,1,2,3,7 kites,2,7 tetrahedra,2,3 chains,2,3,5,7,13 trapezoids,2,7 Y’s,7 T’s,6 and rhomboids.2,3,7 To date, the lowest calculated Ab initio bimolecular adiabatic activation energy is about 490 kJ/mol above 2H2.13 In contrast, the experimental Arrhenius activation energy corresponding to a second order bimolecular reaction is about 170 kJ/mol above 2H2.16,18


Transition State Potential Energy Surface Reaction Path Transition State Energy Energy Minimization Method 
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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • Michael J. Rothman
    • 1
  • Lawrence L. LohrJr.
    • 1
  • Carl S. Ewig
    • 2
  • John R. Van Wazer
    • 2
  1. 1.Department of ChemistryThe University of MichiganAnn ArborUSA
  2. 2.Department of ChemistryVanderbilt UniversityNashvilleUSA

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