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

Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

18.0K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
18.0K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

44.7K
VSEPR Theory for Determination of Electron Pair Geometries
44.7K
Newman Projections02:06

Newman Projections

20.3K
Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
20.3K
Atomic Orbitals02:44

Atomic Orbitals

42.9K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
42.9K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

11.4K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
11.4K
Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

2.3K
In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
2.3K

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

Excitation/Relaxation Analysis of Electronic Transitions Using Difference Density Natural Orbitals.

Journal of chemical theory and computation·2026
Same author

Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections?

The journal of physical chemistry letters·2026
Same author

Exploring Anomalous Photoelectron Angular Distributions in the Photoelectron Spectra of Gd<sub>3</sub>O<sub>3</sub><sup>-</sup>: Study of Gd<sub>3</sub>O<sub>2</sub><sup>-</sup> and Gd<sub>3</sub>O<sub>3</sub><sup>-</sup> Using Photoelectron Spectroscopy and Density Functional Theory Calculations.

The journal of physical chemistry. A·2025
Same author

Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical Corrections.

The journal of physical chemistry. A·2025
Same author

Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet-Triplet Energy Gaps.

The journal of physical chemistry letters·2025
Same author

Photoelectron-remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events.

The Journal of chemical physics·2025

相关实验视频

Updated: Jan 14, 2026

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

8.7K

为了创造性地探索原子间几何学的一般化内部坐标.

Aleksandr V Marenich1, Edward N Brothers1, Hrant P Hratchian2

  • 1Gaussian, Inc., Wallingford, Connecticut 06492, United States.

Journal of chemical theory and computation
|October 27, 2025
PubMed
概括

一般化内部坐标 (GICs) 提供了一种灵活的方式来定义分子几何学. 这种新方法简化了复杂的分子系统分析,并使新的计算化学方法成为可能.

科学领域:

  • 计算化学的计算化学
  • 分子建模分子建模
  • 量子化学 是一个量子化学.

背景情况:

  • 传统的内部坐标 (键,角度) 限制了分子系统分析.
  • 非传统的几何参数对于各种分子系统至关重要.
  • 需要将自定义坐标无集成到计算工作流中.

研究的目的:

  • 实现各种分子系统的通用内部坐标 (GIC).
  • 为了使非传统的几何参数可以在没有额外编码的情况下包含.
  • 为计算化学分析提供灵活的框架.

主要方法:

  • 通过连接或用户输入自动生成GIC.
  • 使用符号代数和数学运算来定制GIC.
  • 自动推导分析的第一和第二阶导数与卡特西亚坐标相对应.

主要成果:

  • GIC可以无地集成到几何优化,PES搜索和正常模式分析中.
  • 用户可以创建复合和特殊用途的内部坐标.
  • GIC支持对特定值,区间或条件依赖的约束.

结论:

更多相关视频

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.0K
Picometer-Precision Atomic Position Tracking through Electron Microscopy
15:04

Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

8.2K

相关实验视频

Last Updated: Jan 14, 2026

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

8.7K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.0K
Picometer-Precision Atomic Position Tracking through Electron Microscopy
15:04

Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

8.2K
  • GIC的实施提高了计算化学的灵活性和适用性.
  • 这种方法为分析复杂的分子系统开辟了新的可能性.
  • 该方法通过自动化衍生计算来简化计算工作流程.