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Merging bond-order potentials with charge equilibration.

Paul T Mikulski¹, M Todd Knippenberg, Judith A Harrison

¹Department of Physics, United States Naval Academy, Annapolis, Maryland 21402, USA.

The Journal of Chemical Physics

|January 12, 2010

Summary

This summary is machine-generated.

This study introduces a new method combining bond-order potentials (BOP) with split-charge equilibration (SQE) to accurately model charge transfer in molecules. This approach prevents unrealistic charge growth in large molecular systems.

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Area of Science:

Computational Chemistry
Materials Science
Quantum Chemistry

Background:

Accurate modeling of charge transfer is crucial for understanding chemical reactions and material properties.
Existing charge equilibration (QE) models can suffer from unrealistic charge growth in large molecular systems.
Bond-order potentials (BOPs) are widely used for molecular simulations but often lack explicit charge transfer capabilities.

Purpose of the Study:

To develop a novel method for incorporating charge transfer into bond-order potentials (BOPs).
To extend the split-charge equilibration (SQE) formalism for improved charge transfer calculations.
To address the limitations of conventional QE models in handling large molecules.

Main Methods:

Modification of the split-charge equilibration (SQE) formalism to integrate with bond-order potentials (BOPs).
Mapping bond order to shared charge to define variable limits on interatomic charge transfer.
Interpreting charge transfer as an asymmetry in shared charge distribution, assessed by QE and quantified by BOP.

Main Results:

The developed BOP/SQE method successfully extends BOPs to include atomic charge transfer.
Variable limits on charge transfer are established based on bond order and charge distribution asymmetry.
The method avoids the unrealistic charge growth typically observed with standard QE models in large molecules.

Conclusions:

The novel BOP/SQE approach provides a robust framework for simulating charge transfer phenomena.
This method offers a significant improvement over traditional QE models for large and complex molecular systems.
The findings pave the way for more accurate simulations in areas sensitive to charge transfer, such as catalysis and molecular electronics.