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 II03:35

Hybridization of Atomic Orbitals II

49.7K
sp3d and sp3d 2 Hybridization
49.7K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.5K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.5K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

68.5K
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...
68.5K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

48.1K
Overview of Molecular Orbital Theory
48.1K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.6K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.6K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.6K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.6K

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

Quantum dynamics study of photodissociation in phenol-water clusters.

The Journal of chemical physics·2026
Same author

Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.

Chemical science·2025
Same author

The strong-field control of IBr photodissociation re-visited.

Physical chemistry chemical physics : PCCP·2025
Same author

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.

The journal of physical chemistry. A·2025
Same author

Efficient Ground-State Recovery of UV-Photoexcited <i>p</i>-Nitrophenol in Aqueous Solution by Direct and Multistep Pathways.

Journal of the American Chemical Society·2024
Same author

A multiphoton ionisation photoelectron imaging study of thiophene.

Physical chemistry chemical physics : PCCP·2024

相关实验视频

Updated: Feb 26, 2026

Direct Imaging of Laser-driven Ultrafast Molecular Rotation
10:52

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Published on: February 4, 2017

10.3K

直接波束动力学与旋转轨道合:模拟硫甲基甲.

Swagato Saha1, Léon L E Cigrang1, Graham A Worth1

  • 1Department of Chemistry, University College London, London WC1H 0AJ, UK. g.a.worth@ucl.ac.uk.

Physical chemistry chemical physics : PCCP
|February 25, 2026
PubMed
概括
此摘要是机器生成的。

这项研究模拟了在硫甲中使用直接核波束动力学模拟系统间交叉. 它揭示了微妙的旋转轨道合效应和内部转换,为超快光诱导动力学提供了新的见解.

更多相关视频

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

8.5K
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

9.3K

相关实验视频

Last Updated: Feb 26, 2026

Direct Imaging of Laser-driven Ultrafast Molecular Rotation
10:52

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Published on: February 4, 2017

10.3K
Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

8.5K
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

9.3K

科学领域:

  • * 理论化学 理论化学
  • * 光化学 * 光化学
  • * * 量子动力学是什么意思?

背景情况:

  • * 系统间交叉 (ISC) 是光化学中的一个关键的非辐射衰变途径.
  • *模拟ISC需要精确处理旋转轨道合 (SOC) 和非adiabatic效应.
  • * 超快动力学研究对于理解分子激发状态至关重要.

研究的目的:

  • * 通过完全合的直接核波束动力学 (DD-vMCG) 首次模拟系统间交叉.
  • * 为了研究甲基的超快光诱导动力学.
  • * 分析旋转轨道合和非adiabatic效应在单元三元转换和内部转换中的作用.

主要方法:

  • * 采用直接动态变化多配置高斯式 (DD-vMCG) 方法用于核波袋动态.
  • * 嵌入了旋转轨道合在旋转动态基础上,以模拟单元和三元状态之间的过渡.
  • *使用MS-CASPT2和MRCI计算用于参考电子结构.
  • * 结果与表面跳跃模拟进行了比较.

主要成果:

  • * 证明了DD-vMCG方法模拟系统间交叉的能力.
  • * 在甲基的动态中观察到微妙但不可忽视的旋转轨道合效应.
  • * 通过非adiabatic 效应调解,确定了回归基本状态的内部转换.
  • *分析了不同电子结构方法对模拟动态的影响.

结论:

  • *DD-vMCG方法为模拟系统间交叉和超快分子动态提供了强大的框架.
  • * 旋转轨道合在甲的光诱导动力学中起着微妙但重要的作用.
  • * 对于内部转换过程来说,非adiabatic效应至关重要.
  • *电子结构计算中的方法选择可能会影响动力学模拟的准确性.