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On finding transition states
Open accessAbstract
An algorithm for locating transition states on a potential energy surface is described. The most important feature of the algorithm, which makes explicit use of the second derivative matrix of the potential surface, is that it is able to ’’walk uphill’’ from the minimum on a potential surface to the transition state essentially automatically. The method is illustrated by application to a two dimensional model problem, to the vinylidene–acetylene rearrangement (H2C = C:↔HC≡CH), and to the dissociation and rearrangement of formaldehyde (H2CO↔H2+CO, HCOH). The algorithm is also seen to provide an improved way of following a reaction path from a transition state down to reactants or products.
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Citations
Cited by
An all atom force field for simulations of proteins and nucleic acids
Weiner, S. J., Kollman, P. A., Nguyen, D. T., & Case, D. A. (1986) · Journal of Computational Chemistry · doi:10.1002/jcc.540070216 · Cited by 3,437
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
Bolhuis, P. G., Chandler, D., Dellago, C., & Geissler, P. L. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.082301.113146 · Cited by 1,972
Extending the Time Scale in Atomistic Simulation of Materials
Voter, A. F., Montalenti, F., & Germann, T. C. (2002) · Annual Review of Materials Research · doi:10.1146/annurev.matsci.32.112601.141541 · Cited by 700
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
Kästner, J., Carr, J. M., Keal, T. W., Thiel, W., Wander, A., & Sherwood, P. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9028968 · Cited by 658
Fischer, S., & Karplus, M. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85543-j · Cited by 490
Metadata
- Authors
- Cerjan, C. J., & Miller, W. H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1981-09-15
- Volume
- 75
- Issue
- 6
- Pages
- 2800-2806
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1988675445
- Cited by
- 729
- References
- 0
- FWCI
- 4.30
- Type
- journal article
- Language
- en
- Open access
- green
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- Cerjan, C. J., & Miller, W. H. (1981). On finding transition states. The Journal of Chemical Physics. https://doi.org/10.1063/1.442352
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
