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

42.3K
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.
42.3K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.1K
Overview of Molecular Orbital Theory
32.1K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

37.3K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
37.3K
Symmetry in Maxwell's Equations01:28

Symmetry in Maxwell's Equations

3.4K
Once the fields have been calculated using Maxwell's four equations, the Lorentz force equation gives the force that the fields exert on a charged particle moving with a certain velocity. The Lorentz force equation combines the force of the electric field and of the magnetic field on the moving charge. Maxwell's equations and the Lorentz force law together encompass all the laws of electricity and magnetism. The symmetry that Maxwell introduced into his mathematical framework may not be...
3.4K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

3.1K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.1K
The de Broglie Wavelength02:32

The de Broglie Wavelength

25.9K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
25.9K

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

Third-order exchange-induction-dispersion energy in symmetry-adapted perturbation theory without single-exchange approximation.

The Journal of chemical physics·2026
Same author

Towards a hybrid semi-quasi-classical trajectory method for the accurate calculation of vibrationally inelastic probabilities in atom-diatom collisions.

Physical chemistry chemical physics : PCCP·2026
Same author

Production of ultracold asymmetric tops from Sr atoms and SrOH molecules.

Physical chemistry chemical physics : PCCP·2025
Same author

Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties.

Journal of chemical theory and computation·2025
Same author

H2O-HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations.

The Journal of chemical physics·2023
Same author

Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile-He complex.

Physical chemistry chemical physics : PCCP·2023

相关实验视频

Updated: Jul 4, 2025

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

8.4K

第二个基于量子化的对称性适应扰动理论:将交换推广到超出单个电子对近似的范围.

Bartosz Tyrcha1, Filip Brzęk1, Piotr S Żuchowski1

  • 1Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziądzka 5/7, 87-100 Toruń, Poland.

The Journal of chemical physics
|January 31, 2024
PubMed
概括

本研究介绍了对称性适应扰动理论 (SAPT) 的概括第二量子化变换运算符. 这种新方法简化了交换能量的计算,并为量子化学中的密度矩阵方法提供了替代方案.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 理论化学 理论化学

背景情况:

  • 对称性适应扰动理论 (SAPT) 对于理解分子间相互作用至关重要.
  • 在SAPT中计算交换能量可能是计算密集的,特别是对于较大的系统.
  • 现有的方法通常依赖于密度矩阵配方,这些配方可能很复杂.

研究的目的:

  • 为SAPT开发一个通用的二次量子化形式的变换运算符.
  • 为了获得交换能量近似值 (S2n) 的通用公式.
  • 为SAPT计算提供密度矩阵方法的替代形式主义.

主要方法:

  • 通过乘法单对运算符来构建一个概括的二次量子化变换运算符.
  • 对交换能量的S2n近似值的通用公式的推导.
  • 在第二次量子化中,开发一种方法来总和重叠扩展序列到无限.

主要成果:

  • 一般化的换运算符使S2n交换能量近似的通用公式成为可能.
  • 给出了S4近似校正的表达式,并进行了验证.
  • 概述了一种新的二次量子化方法来总结重叠扩张.

更多相关视频

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.2K
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

9.6K

相关实验视频

Last Updated: Jul 4, 2025

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

8.4K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.2K
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

9.6K

结论:

  • 新的二次量子化形式主义为SAPT中的交换能量的计算提供了一个有效的替代方案.
  • 这种方法促进了SAPT的进步,特别是在复杂的波函数理论中.
  • 与符号代数程序的集成可以自动导出并加速研究.