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Calculations of Electric Potential II01:27

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An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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The electric potential energy of a test charge in a uniform eclectic field can be generalized to any electric field produced by static charge distribution. Consider a positive test charge in an electric field produced by another static positive charge. If the test charge is moved away from the static charge, then the electric field does the positive work on the test charge, and the electric potential energy of the test charge decreases as it moves away from the static charge. Here the electric...
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Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
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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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Calculations of Electric Potential I01:15

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Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
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For a system of charges, it is easy to calculate the system's potential because potential is a scalar quantity. However, in some instances where calculating the electric field is more straightforward than finding the potential, the electric field is used to calculate the system's potential. For a positive charge, the electric field is radially outward, and the potential is positive at any finite distance from the positive charge. In such an electric field, the motion away from the...
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Finite Element Modelling of a Cellular Electric Microenvironment
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Molecular Electrostatic Potentials from Invariom Point Charges.

Claudia M Wandtke1, Jens Lübben2,1, Birger Dittrich3

  • 1Institut für Anorganische Chemie, Georg-August-Universität, Tammannstr. 4, 37077, Göttingen, Germany.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 22, 2016
PubMed
Summary
This summary is machine-generated.

New invariom charges improve molecular electrostatic potentials. These look-up charges offer a more efficient alternative to complex quantum-chemical methods and X-ray crystallography for accurate electrostatic potential generation.

Keywords:
computational chemistrydatabasesdensity functional calculationselectrostatic potentialsmolecular modeling

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Area of Science:

  • Computational Chemistry
  • Crystallography
  • Quantum Chemistry

Background:

  • Accurate molecular electrostatic potentials (MEPs) are crucial for understanding molecular interactions.
  • Tabulated point charges offer a computationally efficient method for MEP generation.
  • Existing methods for generating point charges have limitations in accuracy and applicability.

Purpose of the Study:

  • To provide a new set of look-up point charges for generating molecular electrostatic potentials.
  • To improve the accuracy of electrostatic potentials calculated using tabulated point charges.
  • To compare the performance of invariom-based charges against other established methods.

Main Methods:

  • Utilized atom classification from the invariom database, previously applied to aspherical scattering factors in X-ray diffraction.
  • Generated invariom point charges and compared their performance against restrained DFT-derived charges, AM1-bcc charges, and TPACM4 look-up charges.
  • Evaluated the accuracy of point-charge electrostatic potentials against those derived from charge-density studies based on X-ray experiments.

Main Results:

  • Invariom-based charges demonstrate improved performance compared to TPACM4 look-up charges.
  • Tabulated point charges, including invariom charges, remain less accurate than molecule-specific quantum-chemical computations.
  • Point-charge electrostatic potentials show favorable agreement with X-ray-based charge-density studies, offering a less labor-intensive approach.

Conclusions:

  • The invariom classification provides a valuable and improved method for generating look-up point charges for molecular electrostatic potentials.
  • This approach offers a practical balance between computational efficiency and accuracy for MEP calculations.
  • Invariom charges present a viable alternative to more computationally demanding methods, facilitating broader application in molecular modeling and research.