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Search for transition states with external forces.

Agnieszka Brzyska1, Krzysztof Wolinski2

  • 1Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poland.

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|February 18, 2022
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Summary
This summary is machine-generated.

Finding transition states (TS) on potential energy surfaces (PES) is challenging. This new method uses external forces to locate multiple consecutive TS, simplifying PES exploration for molecular studies.

Keywords:
local minimapotential energy surfacetransition states

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Area of Science:

  • Computational chemistry
  • Theoretical chemistry

Background:

  • Locating transition states (TS) on potential energy surfaces (PES) is crucial for understanding chemical reactions.
  • Identifying TS is generally more challenging than finding local minima (LM).

Purpose of the Study:

  • To develop a novel methodology for efficiently locating transition states (TS) on potential energy surfaces (PES).
  • To enable the identification of multiple consecutive TS without necessarily passing through local minima.

Main Methods:

  • Application of external forces to molecular nuclei to guide the search on the PES.
  • Method allows navigation between TS without intermediate local minima.
  • Subsequent reaction path calculations for located TS.

Main Results:

  • Demonstrated a simplified approach to locating TS on PES.
  • Successfully identified multiple consecutive TS for the 2-fluorofuran molecule.
  • Showcased the ability to move between TS on the PES.

Conclusions:

  • The proposed method significantly facilitates the search for TS on PES.
  • External forces provide a powerful tool for exploring complex reaction pathways.
  • The technique is effective for molecules like 2-fluorofuran, aiding chemical reaction analysis.