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Novel variational principles of chemical reaction (1980)

Tachibana, Akitomo ; Fukui, Kenichi

Springer

Theoretical chemistry accounts 57 (1980), S. 81-94

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ISSN: 1432-2234

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

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00547999

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