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Related Concept Videos

Sources and Properties of Electric Charge01:15

Sources and Properties of Electric Charge

All objects we see around us consist of atoms, which combine to form molecules. The lightest element in the universe is hydrogen, and a hydrogen atom consists of a positively charged proton and a negatively charged electron. The magnitude of charge that a proton and an electron carry are the same, and it is the fundamental unit of charge. In SI units, it is 1.602 times 10-19 coulomb.
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Atomic charges derived from electrostatic potentials for molecular and periodic systems.

De-Li Chen1, Abraham C Stern, Brian Space

  • 1National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, USA.

The Journal of Physical Chemistry. A
|August 28, 2010
PubMed
Summary

We developed a new method for fitting atomic charges to electrostatic potentials (ESP) in molecules. The Wolf summation method is faster than Ewald summation for periodic systems, requiring specific grid spacing and exclusion radii for accurate atomic charge fitting.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate atomic charge assignment is crucial for understanding molecular properties and interactions.
  • Existing methods for fitting atomic charges to electrostatic potentials (ESP) have limitations, especially for periodic systems and buried atoms.

Purpose of the Study:

  • To present a robust method for fitting atomic charges to the ESP of periodic and nonperiodic systems.
  • To compare the computational efficiency and accuracy of Wolf and Ewald summation methods for ESP calculations.
  • To investigate the influence of grid mesh size and exclusion radius on the reliability of fitted atomic charges.

Main Methods:

  • Development of a new charge fitting method based on electrostatic potential.
  • Comparison of Wolf and Ewald summation techniques for long-range electrostatic interactions.
  • Analysis of the impact of grid spacing (0.2–0.3 Å) and exclusion radius (1.3 times vdW radius) on charge fitting accuracy.
  • Application of a penalty function approach with Bader charge analysis for buried atoms.

Main Results:

  • The Wolf summation method is approximately 5 times more computationally efficient than the Ewald summation for periodic systems with comparable accuracy.
  • A maximum grid spacing of 0.2–0.3 Å is necessary for reliable atomic charge fitting.
  • Using an exclusion radius of 1.3 times the van der Waals (vdW) radius improves the accuracy of fitted charges compared to the commonly used vdW radius.
  • The penalty function approach yields physically reasonable atomic charges for buried atoms.

Conclusions:

  • The proposed method provides accurate and reliable atomic charges for both periodic and nonperiodic systems.
  • Computational efficiency can be significantly improved by using the Wolf summation method.
  • Careful selection of grid parameters and exclusion radii is essential for accurate charge fitting, particularly for complex systems.