How to find a saddle point | Zendy

Smith Colin M. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

How to find a saddle point

Author(s) -

Smith Colin M.

Publication year - 1990

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560370606

Subject(s) - saddle point , saddle , point (geometry) , path (computing) , statistical physics , relation (database) , state (computer science) , transition state , mathematics , physics , geometry , computer science , chemistry , mathematical optimization , algorithm , biochemistry , database , programming language , catalysis

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research