TCA paper pages 1 to 8
W.Quapp, D.Heidrich:
Theoret.Chim.Acta 66, (1984) 245-260
"Analysis of the concept of minimum energy path on the potential energy
surface of chemically reacting systems"
Abstract
Some confusion regarding the properties of minimum energy paths is evident
in the literature. We show that a way of steepest descent on a potential
surface can be defined independent upon the choice of the coordinate
systems.
The result is applied to mass-weighted coordinates and their use is
critically
reviewed. Fukui's IRC appears to be a special case of the steepest descent
path starting from a saddle point. The impossibility to define a general
ascent path is illustrated and the relations of IRC to real trajectories are
discussed.
Key words: Potential energy surface - role of coordinate system -
path of steepest descent - curvilinear coordinates -
mass weighted coordinates
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