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Search for transition states with external forces.
Brzyska, Agnieszka; Wolinski, Krzysztof.
Afiliação
  • Brzyska A; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poland.
  • Wolinski K; Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Sklodowska University in Lublin, Lublin, Poland.
J Comput Chem ; 43(9): 598-610, 2022 Apr 05.
Article em En | MEDLINE | ID: mdl-35179805
It is much more difficult to find on the potential energy surface (PES) a transition state (TS) than a local minimum (LM). We propose a new methodology which makes this task much easier. Applying external forces to nuclei in a molecule we can locate on PES not just one particular TS but a number of consecutive transition states. With our approach it is possible to move over PES from one transition state to another without involving any local minima. The latter can be located in a separate step through the reaction path calculations performed for every transition state found before. Preliminary results for the 2-fluorofuran molecule illustrate the usefulness of the proposed method.
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article