Ernst Dennis Larsson1, Peter Reinholdt1, Jacob Kongsted1

  • 1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M DK-5230, Denmark.

概括

我们开发了一个新的基于相对论片段的极化密度嵌入 (PDE) 模型. 这种先进的方法准确地模拟了具有相对论效应的solvated系统,消除了旧模型中看到的虚假峰值.

相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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,...
349
Susceptibility, Permittivity and Dielectric Constant01:26

Susceptibility, Permittivity and Dielectric Constant

When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
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Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
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Density00:56

Density

Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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Curvilinear Motion: Polar Coordinates01:27

Curvilinear Motion: Polar Coordinates

In polar coordinates, the motion of a particle follows a curvilinear path. The radial coordinate symbolized as 'r,' extends outward from a fixed origin to the particle, while the angular coordinate, 'θ,' measured in radians, represents the counterclockwise angle between a fixed reference line and the radial line connecting the origin to the particle.
The particle's location is described using a unit vector along the radial direction. Deriving the particle's position...
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Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity
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