DOI: 10.1063/1.465100. Ridge method for finding saddle points on potential energy surfaces

Ridge method for finding saddle points on potential energy surfaces

10.1063/1.465100

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new method is proposed for locating saddle points on potential energy surfaces. The method involves walking on the ridge separating reactants’ and products’ valleys toward its minimum, which is a saddle point in coordinate space. Of particular advantage for ab initio calculations, the ridge method does not require evaluation of second derivatives of the potential energy. Another important feature of the method is that no assumptions about the transition state geometry are needed, and it is easy to impose linear constraints on the molecular structure. The ridge method is supplemented by a heuristic detour algorithm, which enables one to deal with unfortunate choices of reactants’ and products’ coordinates. Both algorithms are illustrated by several examples where the complexity of the potential energy surface ranges from a simple analytical formula to a numerical many-body ab initio potential.

Bibliography

Ionova, I. V., & Carter, E. A. (1993). Ridge method for finding saddle points on potential energy surfaces. The Journal of Chemical Physics, 98(8), 6377â6386.

Authors 2

Irina V. Ionova (first)
Emily A. Carter (additional)

References 25 Referenced 124

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{'key': '2024020706093254800_r6', 'first-page': '75', 'volume': '55', 'year': '1979', 'journal-title': 'Theor. Chim. Acta'} / Theor. Chim. Acta (1979)
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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:26 a.m.)
Indexed	2 months, 4 weeks ago (May 26, 2025, 3:44 a.m.)
Issued	32 years, 4 months ago (April 15, 1993)
Published	32 years, 4 months ago (April 15, 1993)
Published Print	32 years, 4 months ago (April 15, 1993)

Funders 0

None

BibTeX

@article{Ionova_1993, title={Ridge method for finding saddle points on potential energy surfaces}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465100}, DOI={10.1063/1.465100}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ionova, Irina V. and Carter, Emily A.}, year={1993}, month=apr, pages={6377–6386} }

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