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

UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.4K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.4K
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

823
Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
823
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

1.9K
Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
1.9K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.2K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.2K
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

6.9K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent...
6.9K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
1.0K

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

On the single-Hessian Gaussian wavepacket dynamics.

The Journal of chemical physics·2026
Same author

Refined approach to cellularization: Going from Heller's thawed Gaussian approximation to Herman-Kluk's initial value representation.

The Journal of chemical physics·2025
Same author

Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics.

Journal of chemical theory and computation·2025
Same author

Ehrenfest dynamics accelerated with SPEED.

The Journal of chemical physics·2025
Same author

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Proceedings of the National Academy of Sciences of the United States of America·2025
Same author

Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics.

The Journal of chemical physics·2024

相关实验视频

Updated: Jun 12, 2025

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.5K

来自Hagedorn波袋动态的单个振动级光光谱.

Zhan Tong Zhang1, Jiří J L Vaníček1

  • 1Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

The Journal of chemical physics
|September 20, 2024
PubMed
概括

这项研究介绍了一种依赖时间的哈杰多恩波束动态方法,用于有效计算单个振动级 (SVL) 光光谱. 该方法简化了大型系统中的复杂计算,使得从任意振动级别进行准确的光谱分析成为可能.

科学领域:

  • 量子化学 是一个量子化学.
  • 频谱学是一种光谱学.
  • 计算物理 计算物理

背景情况:

  • 计算单个振动级 (SVL) 光光谱对于理解分子激发状态至关重要.
  • 对于大型分子系统来说,传统的弗兰克 - 康登因子评估在计算上变得不可行.
  • 需要一种更有效的计算方法来分析SVL光谱.

研究的目的:

  • 开发和验证一个依赖时间的哈盖多恩波段动态方法,用于计算SVL光谱.
  • 为大型系统提供弗兰克-康登因子计算的高效替代方案.
  • 研究分子几何变化对SVL光谱的影响.

主要方法:

  • 利用Hagedorn函数,高斯波包和多项式的产物来表示SVL初始状态.
  • 开发了一种高效的递归算法,用于计算 Hagedorn 波包之间的重叠.
  • 采用时间依赖的施罗丁格方程和波袋传播的运动方程.
  • 在和模型中对量子分离运算器计算进行验证.

主要成果:

  • 哈格多恩波束动力学方法准确计算SVL光谱.
  • 这种方法对于大型,高维的系统是高效和实用的.
  • 证明了该方法分析移位,扭曲和杜辛斯基旋转的光谱效应的能力.

更多相关视频

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.4K
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: Jun 12, 2025

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.5K
ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.4K
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
  • 成功地将该方法应用于100度自由度的波模型.
  • 结论:

    • 拟议的依赖时间的哈盖多恩波束动态为SVL光谱学提供了一种高效和准确的方法.
    • 这种方法克服了大型分子系统的传统方法的局限性.
    • 哈格多恩方法提供了对受分子动力学影响的振动光谱特性有价值的见解.