ISSN:
1432-2234
Keywords:
Reaction pathway
;
Gradient and force constant matrix
;
Potential energy surface
;
Reaction coordinates
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract In this work we show that some properties of a potential energy surface are not independent of the choice of the coordinate frame. So the reaction pathway often described as steepest descent way does not correspond to an invariant curve under coordinate transformations. We propose an internal intrinsic reaction pathway by using some quasi-dynamical considerations (like instantaneous internal acceleration). Our work precises the intrinsic-reaction coordinates of Fukui to any set of 3N-6 internal parameters. Finally, from the equations of motion we deduce the form of the normal reaction coordinates frame anywhere along the postulated reaction pathway.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00550428
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