✦ LIBER ✦

How to find a saddle point

✍ Scribed by Colin M. Smith

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 608 KB
Volume: 37
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560370606

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

This paper explains a method for finding saddle points on a multidimensional surface and shows how it may be used to define saddle‐point seeking curves that have properties similar to well‐known orthogonal trajectories. It is shown that a gradient extremal is a special case of one of these curves, and its chemical significance as the path, defined by local criteria, which starts from a stable structure and leads to a transition state, is discussed briefly in relation to the intrinsic reaction coordinate. It is emphasized that this theory gives a natural method for locating points that have Hessians of similar structure to those of transition states.

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