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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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The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect.
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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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Related Experiment Video

Updated: Mar 13, 2026

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

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Gaussian polarizable-ion tight binding.

Max Boleininger1, Anne Ay Guilbert1, Andrew P Horsfield2

  • 1Department of Physics and Thomas Young Centre, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

The Journal of Chemical Physics
|October 27, 2016
PubMed
Summary
This summary is machine-generated.

We developed an efficient computational method for calculating molecular electronic responses to electric fields. This technique accurately predicts polarizabilities for large molecules at a reduced computational cost compared to existing methods.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Theoretical Physics

Background:

  • Ultrafast dynamics experiments on large molecules require accurate computer simulations.
  • The electronic response of complex molecular systems to laser fields is challenging to model.

Purpose of the Study:

  • To present an efficient computational method for calculating the static electronic response of large systems to external electric fields.
  • To enable accurate interpretation of ultrafast dynamics experiments.

Main Methods:

  • Extended density-functional tight binding (DFTB) method with larger basis sets.
  • Multipole expansion of charge density into Gaussian distributions.
  • Calculation of molecular polarizabilities up to quadrupole order.

Main Results:

  • Achieved excellent agreement between computed and experimental polarizabilities for hydrocarbon molecules.
  • Demonstrated average errors comparable to density functional theory (DFT) at a fraction of the computational cost.
  • Applied the model to estimate internal fields in amorphous poly(3-hexylthiophene-2,5-diyl).

Conclusions:

  • The developed method offers an efficient and accurate approach for computing electronic responses in large molecular systems.
  • This provides a valuable tool for interpreting complex experimental data in ultrafast spectroscopy.
  • The method has potential applications in materials science for predicting properties of organic electronic materials.