Finding saddles on multidimensional potential surfaces

R. S. Berry; Heidi L. Davis; Thomas L. Beck

doi:10.1016/0009-2614(88)80215-X

Finding saddles on multidimensional potential surfaces

R. S. Berry, Heidi L. Davis, Thomas L. Beck

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Abstract

A method is presented which directly locates saddle points on multidimensionl potential energy surfaces. The method is simple to implement and can be used whenever steepest decent quenches are applicable. As an example, it is applied to a molecular dynamics study of the low-energy isomerizations of Ar₇.

Original language	English
Pages (from-to)	13-17
Number of pages	5
Journal	Chemical Physics Letters
Volume	147
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(88)80215-X
State	Published - May 27 1988
Externally published	Yes

Funding

This researchw ass upportedb y the MaterialsR e-searchL aboratoryo f The Universityo f Chicagoa nd by a Grant from the NationalS cienceF oundation. HLD wishest o thankP aul A. Braierf or helpinge lu-cidatingt heA r, saddles tructureasn di somerization mechanisms.

Funders	Funder number
NationalS cienceF oundation

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title = "Finding saddles on multidimensional potential surfaces",

abstract = "A method is presented which directly locates saddle points on multidimensionl potential energy surfaces. The method is simple to implement and can be used whenever steepest decent quenches are applicable. As an example, it is applied to a molecular dynamics study of the low-energy isomerizations of Ar7.",

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AU - Berry, R. S.

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AB - A method is presented which directly locates saddle points on multidimensionl potential energy surfaces. The method is simple to implement and can be used whenever steepest decent quenches are applicable. As an example, it is applied to a molecular dynamics study of the low-energy isomerizations of Ar7.

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Finding saddles on multidimensional potential surfaces

Abstract

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