Finding saddles on multidimensional potential surfaces

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...

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Bibliographic Details
Published inChemical physics letters Vol. 147; no. 1; pp. 13 - 17
Main Authors Berry, R.S., Davis, Heidi L., Beck, Thomas L.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 27.05.1988
Elsevier Science
Subjects
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
Physics
Argon Molecules
Isomerization
Steepest descent method
Size
Multidimensional model
Molecular dynamics method
Potential surface
Theoretical study
Atomic cluster
Calculating method
Saddle point
Inorganic compound
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Summary: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 Ar 7.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(88)80215-X