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Growing string method with interpolation and optimization in internal coordinates: method and examples.

Paul M Zimmerman¹

¹Department of Chemistry, University of Michigan, 930 N. University Ave, Ann Arbor, Michigan 48109, USA. paulzim@umich.edu

The Journal of Chemical Physics

|May 17, 2013

Summary

This summary is machine-generated.

The growing string method (GSM) now uses internal coordinates for improved chemical reaction path calculations. This enhances computational efficiency and provides chemically relevant descriptions of reaction pathways.

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Area of Science:

Computational Chemistry
Chemical Physics
Reaction Mechanism Studies

Background:

The growing string method (GSM) is a valuable tool for determining chemical reaction pathways efficiently.
Current GSM implementations often rely on Cartesian coordinates, which can limit interpolation accuracy and convergence speed.
Optimizing the coordinate system is crucial for improving the performance of string methods.

Purpose of the Study:

To introduce and detail the use of internal coordinates (ICs) within the GSM framework.
To enhance the accuracy and efficiency of chemical reaction path calculations.
To improve the description of reaction paths using chemically relevant coordinates.

Main Methods:

Generation of internal coordinates (ICs) for reactive tangents and string optimization in GSM.
Implementation of ICs to represent bonding and molecular geometry more accurately.
Inclusion of a climbing image scheme to refine transition state approximations.

Main Results:

Internal coordinates provide smoother convergence of reaction paths compared to Cartesian coordinates.
Benchmark computations demonstrate significant speedups in reaction path calculations using the new IC-based GSM.
The method allows for reaction paths to be described with smoothly varying, chemically relevant coordinates.

Conclusions:

The adoption of internal coordinates substantially improves the computational efficiency and accuracy of the growing string method.
This enhanced GSM offers a more reliable and chemically intuitive approach for studying reaction mechanisms.
The method is particularly beneficial for complex reactions requiring precise transition state identification.