(1) Department of Chemistry, Shiga University of Medical Science, Seta Tsukinowa-cho, Otsu, 520-21 Shiga, Japan;(2) Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, 606 Kyoto, Japan
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.