相关实验视频

Updated: Apr 16, 2026

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

对于第11组元素的静态双极极化的相对论和电子相关性效应

YingXing Cheng¹

¹Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany.

The journal of physical chemistry. A

|February 10, 2025

概括

这项研究使用先进的相对论方法精确计算了铜,银和黄金的静态二极极极化能力. 结果为这些重要元素提供了更高的准确性和更低的不确定性.

科学领域:

原子物理和量子化学.
计算化学和相对论量子力学.

背景情况:

静态双极极化性是理解原子和分子对电场反应的关键性质.
对11组元素 (Cu,Ag,Au) 进行准确的计算是必不可少的,因为它们具有独特的电子结构和相对论效应.

研究的目的:

计算中性Cu,Ag和Au的高度精确的静态二极极极化能力.
研究和量化各种相对论效应 (尺度相对论,旋转轨道合) 对这些极化性的影响.
与现有文献相比,提供建议值,减少不确定性.

主要方法:

使用了相对论合集群方法,使用单,双和扰动三次激发 (CCSD(T)).
纳入了标量相对论,旋转轨道合 (SOC) 和完全相对论的迪拉克-库伦汉密尔顿.
评估了电子相关性在不同相对论制度中的影响.

主要成果:

获得的建议静态二极极极化值:Cu (46.91 ± 1.31 AU). ),Ag (50.97 ± 1.93 年单位). ) 和 Au (36.68 ± 0.78 年单位). ) 的情况.
结果与之前的建议非常一致,对Ag和Au的不确定性减少.
发现尺度相对论效应是占主导地位的相对论贡献,而SOC效应则可以忽略不计.

结论:

相对论合集群方法为11组元素提供了准确的静态二极极极化.
尺度相对论效应显著影响极化性,而旋转轨道合效应对于这些元素来说是最小的.
电子相关性在所有相对论框架中实现精确的极化计算方面发挥着至关重要的作用.

更多相关视频

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

相关概念视频

Atomic Radii and Effective Nuclear Charge

Atomic Radii and Effective Nuclear Charge

The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.

Electron Affinity

Electron Affinity

The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity, Dipole Moment, and Percent Ionic Character

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Electric Dipoles and Dipole Moment

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...

Potential Due to a Polarized Object

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,...