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

Emission Spectra02:39

Emission Spectra

49.1K
When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.
49.1K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.3K
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...
1.3K
UV–Vis Spectrum01:30

UV–Vis Spectrum

986
When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
986
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

925
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.
925
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

646
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...
646
UV–Vis Spectrometers01:14

UV–Vis Spectrometers

1.2K
The absorbance of UV and visible (UV–visible) radiations is measured using a UV–visible spectrophotometer. Deuterium lamps, which emit UV radiation, and tungsten lamps, which produce radiation in the visible region, are used as light sources in UV–visible spectrophotometers. A monochromator or prism is used for diffraction grating, i.e., to split the incoming radiation into different wavelengths. A system of slits is used to focus the desired wavelength on the sample cell.
1.2K

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

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory.

Journal of chemical theory and computation·2026
Same author

LibppRPA: An open-source library for particle-particle random phase approximation.

The Journal of chemical physics·2026
Same author

Repurposing "Ene"-Reductase to Isomerase for Enantiodivergent Synthesis of Allenoates.

Journal of the American Chemical Society·2026
Same author

Biocatalytic site- and stereoselective carbonyl desaturation for late-stage functionalization of cyclic ketones.

Nature chemistry·2026
Same author

Photopatternable Thermochromism Enabled by an Anthracene Heterodimer Ligand.

Journal of the American Chemical Society·2026
Same author

Unified deep learning framework for many-body quantum chemistry via Green's functions.

Nature computational science·2025

相关实验视频

Updated: May 9, 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

8.3K

实现特定能源的贝特-萨尔佩特方程,以进行高效的光学频谱计算.

Christopher Hillenbrand1, Jiachen Li1, Tianyu Zhu1

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.

The Journal of chemical physics
|May 5, 2025
PubMed
概括

我们开发了一种特定能源的Bethe-Salpeter方程 (BSE) 方法,用于高效的光学频谱计算. 这种方法准确地预测了分子和材料的核心和价值激发能量.

科学领域:

  • 计算化学计算化学
  • 量子力学就是量子力学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 精确计算光学光谱对于理解电子性质至关重要.
  • 传统的方法与高的激发能量和大型系统作斗争.
  • 在GW-贝特-萨尔佩特方程 (GW-BSE) 形式主义是强大的,但计算要求高.

研究的目的:

  • 提出一个高效的特定能源的Bethe-Salpeter方程 (BSE) 实现.
  • 为大型系统准确计算核心和价值光学光谱.
  • 为了提高高能激发状态调查的计算效率.

主要方法:

  • 开发了一种特定于能源的Bethe-Salpeter方程 (BSE) 方法.
  • 利用戴维森算法与子空间扩张用于目标激发能量.
  • 将该方法应用于多个能量窗口,确保直角试验向量以实现加速融合.
  • 结合从混合PBEh解决方案开始的G0W0计算.

主要成果:

  • 在小分子中获得K边缘激发能量的小误差 (~0.8 eV).
  • 通过模拟N 1s K-边缘波芬的光谱来证明计算效率.
  • 成功计算了具有6000个激发状态的纳米集群的价值光学光谱.

更多相关视频

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

8.1K
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

2.3K

相关实验视频

Last Updated: May 9, 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

8.3K
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

8.1K
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

2.3K

结论:

  • 能源特异性BSE方法显著提高了GW-BSE形式主义的适用性.
  • 这种方法对于在大型和复杂系统中研究高能激发状态是有效的.
  • 在各个领域为准确的电子结构计算开辟了新的途径.