Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

41.8K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
41.8K
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

67.4K
Overview of VSEPR Theory
67.4K
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

45.7K
To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
45.7K
Formal Charges02:42

Formal Charges

32.2K
In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
32.2K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.3K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.3K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.6K
Overview of Molecular Orbital Theory
31.6K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Binary colloidal mixtures in near-critical binary solvents.

The Journal of chemical physics·2026
Same author

Urinary tract infections after benign cystectomy: Incidence, risk factors, pathogens, and resistance patterns.

Investigative and clinical urology·2026
Same author

Navigating Complex Phase Diagrams in Soft Matter Systems.

Physical review letters·2026
Same author

The atomic structure of human dystrophin spectrin-like repeat 24.

Acta crystallographica. Section F, Structural biology communications·2026
Same author

Using test particle sum rules to improve approximations in classical density functional theory: White-Bear and White-Bear mark II versions of the Lutsko functional.

Physical review. E·2026
Same author

Identifying small molecule impurities in electrospun poly(vinyl alcohol) nanofibres using ultra-selective NMR.

Analytical methods : advancing methods and applications·2026
Same journal

Erratum: Low-dimensional model for adaptive networks of spiking neurons [Phys. Rev. E 111, 014422 (2025)].

Physical review. E·2026
Same journal

Disentangling the effects of many-body forces on depletion interactions.

Physical review. E·2026
Same journal

Charge transport and mode transition in dual-energy electron beam diodes.

Physical review. E·2026
Same journal

Optimization of multisite reactions in complex compartmentalized media.

Physical review. E·2026
Same journal

Origin of geometric cohesion in nonconvex granular materials: Interplay between interdigitation and rotational constraints enhancing frictional stability.

Physical review. E·2026
Same journal

Interaction of walkers with a standing Faraday wave.

Physical review. E·2026
查看所有相关文章

相关实验视频

Updated: May 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K

使用试验粒子和规则,在经典密度函数理论中构建准确的函数.

Melih Gül1, Roland Roth1, Robert Evans2

  • 1University of Tübingen, Institute for Theoretical Physics, Auf der Morgenstelle 14, 72076 Tübingen, Germany.

Physical review. E
|February 7, 2025
PubMed
概括
此摘要是机器生成的。

通过纳入流体相的统计机械总和规则来改进基本量理论 (FMT). 这提高了密度函数理论 (DFT) 对硬球系统的预测的准确性.

更多相关视频

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.3K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.6K

相关实验视频

Last Updated: May 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.3K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.6K

科学领域:

  • 统计力学 统计力学
  • 物理化学 物理化学
  • 计算物理 计算物理

背景情况:

  • 基本测量理论 (FMT) 是经典密度函数理论 (DFT) 中的一种强有力的方法,用于模拟硬球流体.
  • 卢茨科先前的FMT配方引入了两个自由参数,需要外部物理约束来确定.
  • 之前的工作重点是结晶相稳定性,使流体相约束受到更少的探索.

研究的目的:

  • 引入和应用两个统计力学总和规则,以完善硬球流体相的FMT.
  • 在FMT中确定两个自由参数,确保与流体相和规则的一致性.
  • 为了提高FMT对硬球流体性质的预测准确度.

主要方法:

  • 采用了两个与流体相相关的统计机械总和规则.
  • 尽量减少不同计算路径之间的偏差,以计算过多的化学潜力和同热压缩性.
  • 通过强制执行与所选总和规则的一致性来确定FMT免费参数.

主要成果:

  • 应用流体相和规则提高了对硬球体流体的FMT预测的准确性.
  • 与总和规则的一致性为FMT中参数确定提供了一种方法.
  • 开发的方法提供了一种方法来评估一般DFT近似的性能.

结论:

  • 结合流体相和规则可以提高FMT对硬球系统的预测能力.
  • 试验粒子总和规则适用于各种粒子间电位.
  • 该方法为验证和改进DFT近似提供了有价值的工具.