Preprint 51/1999

Potential energy surface exploration with equilibrial paths

Wolfgang Kliesch

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Submission date: 02. Aug. 1999
Pages: 54
published as: Potential energy surface exploration with equilibrial paths. Pt. 1 : Theory.
In: Journal of mathematical chemistry, 28 (2000) 1-3, p. 91-112 
DOI number (of the published article): 10.1023/A:1018848511741
published as: Potential energy surface exploration with equilibrial paths. Pt. 2 : Application.
In: Journal of mathematical chemistry, 28 (2000) 1-3, p. 113-138 
DOI number (of the published article): 10.1023/A:1018800628579
Bibtex

Abstract:
The equilibrial path concept is further developed. Special attention is spent the symmetry conservation along equilibrial paths and symmetry-breaking. Symmetry-breaking can occur only at singular points. The simple singular points of an equilibrial path are valley-ridge inflection points. In contrast to the intrinsic reaction paths and the gradient extremal paths, the equilibrial paths enable to describe the branching of reaction channels.
The results of an exploration of a C2H4Oab initio potential energy surface with equilibrial paths are presented. In particular four minimizers associated with the product of an elimination reaction and 26 saddle points, among these 14 saddle points of first order, have been located. Furthermore twelve valley-ridge inflection points have been detected.

03.07.2017, 01:40