The step and slide method for finding saddle points on multidimensional potential surfaces

Radu A. Miron, Kristen A. Fichthorn

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

A new method for finding saddle points, based on isoenergetic hypersurfaces, is presented. The method can be applied for probing complex potential surfaces with many minima and saddle points, provided certain precautions are taken in order to detect the presence of intermediate minima and multiple MEPs. In serveral test cases, the method proved to be efficient in quickly bracketing the transition state potential, being comparable in that respect to other community used methods.

Original languageEnglish (US)
Pages (from-to)8742-8747
Number of pages6
JournalJournal of Chemical Physics
Volume115
Issue number19
DOIs
StatePublished - Nov 15 2001

Fingerprint

saddle points
chutes
accident prevention

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{2e0fdf5357e245f78d1016fd58fdbe7e,
title = "The step and slide method for finding saddle points on multidimensional potential surfaces",
abstract = "A new method for finding saddle points, based on isoenergetic hypersurfaces, is presented. The method can be applied for probing complex potential surfaces with many minima and saddle points, provided certain precautions are taken in order to detect the presence of intermediate minima and multiple MEPs. In serveral test cases, the method proved to be efficient in quickly bracketing the transition state potential, being comparable in that respect to other community used methods.",
author = "Miron, {Radu A.} and Fichthorn, {Kristen A.}",
year = "2001",
month = "11",
day = "15",
doi = "10.1063/1.1412285",
language = "English (US)",
volume = "115",
pages = "8742--8747",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "19",

}

The step and slide method for finding saddle points on multidimensional potential surfaces. / Miron, Radu A.; Fichthorn, Kristen A.

In: Journal of Chemical Physics, Vol. 115, No. 19, 15.11.2001, p. 8742-8747.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The step and slide method for finding saddle points on multidimensional potential surfaces

AU - Miron, Radu A.

AU - Fichthorn, Kristen A.

PY - 2001/11/15

Y1 - 2001/11/15

N2 - A new method for finding saddle points, based on isoenergetic hypersurfaces, is presented. The method can be applied for probing complex potential surfaces with many minima and saddle points, provided certain precautions are taken in order to detect the presence of intermediate minima and multiple MEPs. In serveral test cases, the method proved to be efficient in quickly bracketing the transition state potential, being comparable in that respect to other community used methods.

AB - A new method for finding saddle points, based on isoenergetic hypersurfaces, is presented. The method can be applied for probing complex potential surfaces with many minima and saddle points, provided certain precautions are taken in order to detect the presence of intermediate minima and multiple MEPs. In serveral test cases, the method proved to be efficient in quickly bracketing the transition state potential, being comparable in that respect to other community used methods.

UR - http://www.scopus.com/inward/record.url?scp=0035891086&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035891086&partnerID=8YFLogxK

U2 - 10.1063/1.1412285

DO - 10.1063/1.1412285

M3 - Article

AN - SCOPUS:0035891086

VL - 115

SP - 8742

EP - 8747

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 19

ER -