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Related Concept Videos

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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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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Charge distributions for molecular dynamics simulations from self-consistent polarization method.

Anna Stachowicz-Kuśnierz1, Beata Korchowiec1, Jacek Korchowiec1

  • 1Faculty of Chemistry, Jagiellonian University, Krakow, Poland.

Journal of Computational Chemistry
|September 9, 2020
PubMed
Summary
This summary is machine-generated.

Accurate partial atomic charges, crucial for force fields, require considering environmental effects. Including a second solvation shell and accounting for induction and dispersion effects ensures charge convergence for reliable molecular modeling.

Keywords:
charge distributionsmolecular dynamics simulationspolarization approximationself-consistent polarization methodwater models

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Partial atomic charges are essential parameters in molecular force fields.
  • Current methods often rely on simplified population schemes in quantum chemical calculations.
  • Accurate charge derivation is critical for predicting molecular behavior.

Purpose of the Study:

  • To propose a novel polarization-consistent scheme for deriving molecular charge distributions.
  • To investigate the impact of environmental effects on partial atomic charges.
  • To establish reliable computational protocols for charge calculations.

Main Methods:

  • Employed various computational schemes: Hartree-Fock (HF), Møller-Plesset perturbation theory (MP2), and density functional theory (DFT) including B3LYP and M026X.
  • Utilized a range of basis sets from cc-pvdz to cc-pv6z.
  • Applied electrostatic potential-derived charge methods such as KS, CHELP, CHELPG, and HLY.
  • Explicitly modeled the solvent environment by including multiple solvation shells.

Main Results:

  • Demonstrated the significant and indispensable role of environmental effects in charge distribution calculations.
  • Showed that including the second solvation shell is necessary for achieving charge convergence.
  • Identified induction and dispersion effects as major contributors to charge corrections.
  • The B3LYP/cc-pvqz level of theory with a self-consistent polarization scheme is recommended.

Conclusions:

  • Environmental effects, particularly solvation, are critical for accurate partial atomic charge calculations.
  • A comprehensive approach including multiple solvation shells and specific computational methods is required.
  • The proposed polarization-consistent scheme offers a robust method for deriving reliable force field parameters.