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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

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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
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.0K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.0K
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
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.0K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.0K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

1.8K
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.
1.8K
Electrolytes: van't Hoff Factor03:08

Electrolytes: van't Hoff Factor

32.9K
Colligative Properties of Electrolytes
The colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one...
32.9K

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相关实验视频

Updated: Jun 4, 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

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预测电子选用于快速的库普曼斯光谱功能计算.

Yannick Schubert1, Sandra Luber1, Nicola Marzari2,3

  • 1Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland.

npj computational materials
|December 23, 2024
PubMed
概括

一个新的机器学习模型预测了库普曼的光谱函数的选参数,大大减少了计算时间. 这一突破使以前难以解决的问题能够准确地预测光谱属性.

关键词:
计算方法 计算方法电子属性和材料的电子属性和材料.电子结构 电子结构

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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相关实验视频

Last Updated: Jun 4, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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科学领域:

  • 计算化学是一种计算化学.
  • 量子力学就是量子力学.
  • 材料科学是一种材料科学.

背景情况:

  • 库普曼的光谱函数为预测电子光谱属性提供了高准确度.
  • 这些函数需要计算上昂贵的选参数,限制了它们的应用.
  • 当前的方法需要为每个新系统计算这些参数.

研究的目的:

  • 开发一个计算效率高的机器学习模型,用于预测Koopmans选参数.
  • 为了使准确的库普曼斯光谱函数的应用更广泛.
  • 为了降低与预测光谱性质相关的计算成本.

主要方法:

  • 开发了一种机器学习模型来预测轨道依赖选参数.
  • 模型的输入:来自标准密度功能理论 (DFT) 计算的轨道密度.
  • 使用两个原型系统验证了模型.

主要成果:

  • 机器学习模型准确地预测了选参数,只需进行最少的训练.
  • 使用预测参数获得的轨道能量与线性响应计算相比,平均偏离不到20 meV.
  • 实现了计算运行时间的显著减少.

结论:

  • 开发的机器学习方法大大缩短了库普曼光谱函数的计算时间,精度损失最小.
  • 这种方法为将这些函数应用于复杂问题打开了大门,包括温度依赖的光谱属性.
  • 结合冷轨道近似和机器学习,有效测量能量占用曲率.