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Theoretica chimica acta

, Volume 57, Issue 1, pp 81–94 | Cite as

Novel variational principles of chemical reaction

  • Akitomo Tachibana
  • Kenichi Fukui
Original Investigations

Abstract

Minimum principles of chemical reaction coordinates are established. IRC (intrinsic reaction coordinate) draws the path of minimum distance from reactant to product. The distance is measured in the rigged configuration Riemannian space whose metric is determined by the distribution of the adiabatic potential energy. Moreover, minimum property of the intrinsic principle of least action is established for the intrinsic dynamism of chemical reaction. Minimum principle of the path connecting intercell boundary with cell is also discussed.

Key words

Minimum principle Intrinsic reaction coordinate (IRC) approach Geodesic law Intrinsic principle of least action 

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • Akitomo Tachibana
    • 1
  • Kenichi Fukui
    • 2
  1. 1.Department of ChemistryShiga University of Medical ScienceShigaJapan
  2. 2.Department of Hydrocarbon Chemistry, Faculty of EngineeringKyoto UniversityKyotoJapan

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