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

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

64.1K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
64.1K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

26.1K
Molecular Orbital Energy Diagrams
26.1K
Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

Lewis Structures of Molecular Compounds and Polyatomic Ions

43.7K
To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
43.7K
Valence Bond Theory02:45

Valence Bond Theory

48.5K
Overview of Valence Bond Theory
48.5K
Valence Bond Theory02:42

Valence Bond Theory

10.8K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
10.8K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

51.3K
Effect of Lone Pairs of Electrons on Molecule Geometry
51.3K

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

Hierarchical Truncations for Many-Body Expansion Potentials.

Journal of chemical theory and computation·2026
Same author

Speeding Up Hartree-Fock in JuliaChem with Density Fitting.

Journal of chemical theory and computation·2026
Same author

Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN.

Journal of chemical theory and computation·2026
Same author

Solvent Effects on Nonadiabatic Coupling: Interfacing Time-Dependent Density Functional Theory with the Effective Fragment Potential Method.

Journal of chemical theory and computation·2026
Same author

Atoms and Bonds as Synergisms of Interacting Electrons and Nuclei. The Origin of Chemical Bonds in Polyatomic Molecules.

Journal of the American Chemical Society·2025
Same author

Decrypting the Unusual Structure and σ-Hole Interactions of the XC(NO<sub>2</sub>)<sub>3</sub> (X=F, Cl, Br, and I) Compounds Using Quasi-Atomic Orbitals.

Molecules (Basel, Switzerland)·2025

相关实验视频

Updated: Dec 15, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.5K

为什么Si2H2不是线性的 一个内在的准原子结合分析

Emilie B Guidez1, Mark S Gordon2, Klaus Ruedenberg2

  • 1Department of Chemistry, University of Colorado Denver, Denver, Colorado 80204, United States.

Journal of the American Chemical Society
|July 15, 2020
PubMed
概括

和碳乙烯异构体具有不同的能量偏好. 对于Si2H2,不利的原子内部能量变化占主导地位,与C2H2不同,其中结合相互作用占主导地位,决定了分子结构.

科学领域:

  • 计算化学
  • 量子化学
  • 分子光谱学

背景情况:

  • 乙 (C2H2) 和它的类型 (Si2H2) 是价值同电子分子.
  • 不同的几何同体的相对稳定性 (分桥,横曲,线性) 在C2H2和Si2H2之间有所不同.
  • 了解能源贡献是解释结构偏好的关键.

研究的目的:

  • 分析C2H2和Si2H2分子能量中的原子内和原子间能量贡献.
  • 阐明Si2H2中的几何同体与C2H2之间的不同能量偏好.
  • 将原子内部的能量变化与重原子杂交联系起来.

主要方法:

  • 为Si2H2和C2H2的各种几何结构计算分子能量.
  • 从多配置自一致场 (MCSCF) 波函数分析密度矩阵.
  • 用准原子轨道来表示密度矩阵,以分离原子内和原子间的贡献.

主要成果:

  • 对Si2H2来说,分子能量以二桥式<横曲<线性的顺序增加,而对于C2H2来说,线性是全球最小值.
  • 原子内部的贡献变得不那么有利,而原子间的结合贡献则变得更加有利.
  • 对于Si2H2,不利的原子内部能量变化超过了结合相互作用,而对于C2H2,结合相互作用则超过了原子内部变化.

更多相关视频

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

12.1K
The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
12:43

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

Published on: November 28, 2016

8.9K

相关实验视频

Last Updated: Dec 15, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.5K
Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

12.1K
The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
12:43

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

Published on: November 28, 2016

8.9K

结论:

  • Si2H2异构体的稳定性差异归因于原子内部抗结能变化的普遍性,而不是原子间结合的贡献.
  • 相比之下,C2H2的稳定性是由原子间结合相互作用在原子内能量变化的优势所决定的.
  • 这些系统中的原子内部能量变化与在甲 (CH4) 中观察到的混合变化相似.