Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
| Autor: | Peter E. Blöchl, Alexander Poddey |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Physics
Condensed Matter - Materials Science Dimer General Physics and Astronomy Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Computational Physics (physics.comp-ph) Ring (chemistry) Molecular physics Transition state Ab initio molecular dynamics symbols.namesake chemistry.chemical_compound chemistry Ab initio quantum chemistry methods Drag symbols Physical and Theoretical Chemistry Conrotatory and disrotatory Physics::Chemical Physics Physics - Computational Physics Lagrangian |
| DOI: | 10.48550/arxiv.0710.1578 |
| Popis: | A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab-initio molecular dynamics using the fictitious Lagrangian formulation. The method has been applied to the con-rotatory ring opening of chloro-cyclo-butadiene, an example, where the application of the drag method is problematic. Comment: The final modified version will be published in JCP. After it is published, it will be found at http://jcp.aip.org/ |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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