Zhen Huang1, Xiongwu Wu2, Ray Luo1

  • 1Chemical and Materials Physics Graduate Program, Departments of Chemistry, Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California Irvine. Irvine, California 92697, United States.

概括

我们将同位素周期和 (IPS) 方法与可极化高斯多极 (pGM) 模型集成,以高效地模拟可极化分子系统. 这种新的pGM-IPS方法准确地捕捉了能量,结构和动态特性.

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,...
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Gauss's Law: Cylindrical Symmetry01:20

Gauss's Law: Cylindrical Symmetry

A charge distribution has cylindrical symmetry if the charge density depends only upon the distance from the axis of the cylinder and does not vary along the axis or with the direction about the axis. In other words, if a system varies if it is rotated around the axis or shifted along the axis, it does not have cylindrical symmetry. In real systems, we do not have infinite cylinders; however, if the cylindrical object is considerably longer than the radius from it that we are interested in,...
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Gauss's Law: Spherical Symmetry01:26

Gauss's Law: Spherical Symmetry

A charge distribution has spherical symmetry if the density of charge depends only on the distance from a point in space and not on the direction. In other words, if the system is rotated, it doesn't look different. For instance, if a sphere of radius R is uniformly charged with charge density ρ0, then the distribution has spherical symmetry. On the other hand, if a sphere of radius R is charged so that the top half of the sphere has a uniform charge density ρ1 and the bottom half...
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Electric Dipoles and Dipole Moment01:30

Electric Dipoles and Dipole Moment

Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
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Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
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Gauss's Law in Dielectrics01:17

Gauss's Law in Dielectrics

Consider a polar dielectric placed in an external field. In such a dielectric, opposite charges on adjacent dipoles neutralize each other, such that the net charge within the dielectric is zero. When a polar dielectric is inserted in between the capacitor plates, an electric field is generated due to the presence of net charges near the edge of the dielectric and the metal plates interface. Since the external electrical field merely aligns the dipoles, the dielectric as a whole is neutral. An...
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