Calculation of Potential Energy Surfaces for HCO and HNO Using Many-Body Methods

  • George F. Adams
  • Gary D. Bent
  • Rodney J. Bartlett
  • George D. Purvis


It has been recognized, since the work of Eyring and Polanyi,1 that an understanding of detailed reaction dynamics requires a knowledge of the topographical features of the potential energy hyper-surfaces pertinent to the chemical reaction. The task of the theoretician is to refine electronic structure calculations so that electronic energy differences on an energy surface may be predicted with “chemical accuracy”, or about 2 kcal/mol. Recent publications, by several different groups, establish the importance of electron correlation effects in studying even qualitative aspects of potential energy surfaces,2-5 and experience to date indicates that neglect of the effects of electron correlation can lead to substantial errors in predicted heats of reaction.


Potential Energy Surface Dissociation Energy Ground Electronic State Potential Energy Curve Formyl Radical 
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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • George F. Adams
    • 1
  • Gary D. Bent
    • 1
  • Rodney J. Bartlett
    • 2
  • George D. Purvis
    • 2
  1. 1.U.S. Army Ballistic Research LaboratoryAberdeen Proving GroundUSA
  2. 2.Battelle Memorial InstituteColumbusUSA

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