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相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

472
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,...
472
Induced Electric Dipoles01:28

Induced Electric Dipoles

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A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
4.4K
Electric Dipoles and Dipole Moment01:30

Electric Dipoles and Dipole Moment

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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

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The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
14.3K
Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

5.0K
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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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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相关实验视频

Updated: Sep 16, 2025

Author Spotlight: Non-Invasive Imaging of Complex Bio-Structures Using Polarization-Sensitive Two-Photon Microscopy
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Author Spotlight: Non-Invasive Imaging of Complex Bio-Structures Using Polarization-Sensitive Two-Photon Microscopy

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用双极交互模型对两极性张量器进行 Δ-机器学习.

Imran Chaudhry1, Mark J Bronson1, Lasse Jensen1

  • 1Department of Chemistry, Penn State University, University Park, Pennsylvania 16802, United States.

Journal of chemical theory and computation
|July 9, 2025
PubMed
概括
此摘要是机器生成的。

我们开发了一个新的机器学习模型,Delta_PIM_CCSD,以有效地预测分子极化度张量. 这种方法的准确性与类似分子的DFT/B3LYP相当,但对于更广泛的应用需要更大的数据集.

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科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 机器学习应用 机器学习应用

背景情况:

  • 分子极化对于理解光物质和分子间相互作用至关重要.
  • 准确和高效的方法来计算极化张量是必不可少的.

研究的目的:

  • 介绍一个新型模型,Delta_PIM_CCSD,结合一个可偏化的双极相互作用模型 (PIM) 与Delta机器学习.
  • 高精度和高效率预测极化张量.

主要方法:

  • 使用PIM和Delta机器学习开发了Delta_PIM_CCSD模型.
  • 通过对角化PIM极化张量来适应旋转对称的参考几何.
  • 从QM7b数据集中的参数化模型对合集群单双 (CCSD) 极化.

主要成果:

  • 对于QM7b类分子,Delta_PIM_CCSD实现了与DFT/B3LYP可比的精度,计算成本较低.
  • 在基准数据修正后,QM9数据集的准确性保持不变.
  • 对于比训练集更小和更有化学多样性的分子,性能下降.

结论:

  • PIM和Delta机器学习的结合为预测极化张量提供了一个有前途的方法.
  • 为了更广泛的适用性,需要更大,更多样化的数据集,具有高层次的理论极化性.
  • 纳入原子特定的极化性可以进一步提高模型性能.