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Iterative Atomic Charge Partitioning of Valence Electron Density.

Sergei F Vyboishchikov1,2, Alexander A Voityuk1,3

  • 1Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Carrer Maria Aurèlia Capmany, 17003, Girona, Spain.

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|January 8, 2019
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Summary

We introduce the iterative adjusted charge partitioning (I-ACP) method for calculating atomic charges. This new scheme accurately reproduces molecular dipole moments, offering a chemically meaningful approach to electron density partitioning.

Keywords:
atomic chargeselectron densitypopulation analysis

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Modeling

Background:

  • Accurate atomic charge calculation is crucial for understanding molecular properties.
  • Existing stockholder-based charge partitioning methods have limitations in accuracy and consistency.

Purpose of the Study:

  • To develop a novel atomic charge partitioning scheme, iterative adjusted charge partitioning (I-ACP).
  • To evaluate the performance of I-ACP compared to existing methods.

Main Methods:

  • The I-ACP method partitions valence molecular electron density using a Slater-type weighting factor.
  • Iterative determination of the weighting factor parameter cA.
  • Fitting of fixed parameter αA for 17 main-group elements.

Main Results:

  • I-ACP generates consistent and chemically meaningful atomic charges.
  • Numerical tests show I-ACP outperforms most other stockholder-type methods.
  • I-ACP demonstrates superior accuracy in reproducing molecular dipole moments.

Conclusions:

  • The iterative adjusted charge partitioning (I-ACP) scheme provides a robust and accurate method for atomic charge calculation.
  • I-ACP offers significant improvements over existing charge partitioning techniques, particularly for molecular dipole moments.