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相关概念视频

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

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

788
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...
788
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,...
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Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

363
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
363
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

1.5K
Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
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相关实验视频

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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机器学习电子动力学与瞬间传播理论:应用到光学吸收频谱计算使用实时TDDFT.

Nicholas J Boyer1, Christopher Shepard1, Ruiyi Zhou1

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.

Journal of chemical theory and computation
|December 27, 2024
PubMed
概括
此摘要是机器生成的。

动量传播理论 (MPT) 使用机器学习有效模拟电子量子动力学. 这种方法准确计算了分子和凝聚物质系统的光学吸收光谱.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 模拟量子电子动力学是计算密集的.
  • 现有的方法经常与复杂的分子和凝聚物质系统作斗争.
  • 机器学习为加速这些模拟提供了潜力.

研究的目的:

  • 通过机器学习应用动量传播理论 (MPT) 进行高效的电子量子动力学模拟.
  • 使用实时时间依赖密度函数理论 (RT-TDDFT) 数据来训练MPT运动方程.
  • 为了证明该方法在计算光学吸收光谱方面的有效性.

主要方法:

  • 使用了一种新的理论表述:动量传播理论 (MPT).
  • 采用实时时间依赖密度函数理论 (RT-TDDFT) 来实现第一原则的数据生成.
  • 使用机器学习与最大局部化的Wannier函数 (MLWFs) 训练的时刻的二阶时间导数.

主要成果:

  • 通过机器学习的MPT实现了高效的电子动力学模拟.
  • 成功计算了各种系统的光学吸收光谱.
  • 对孤立分子 (水,,乙烯) 和凝结物质 (液态水,) 已证明适用性.

结论:

  • 经过ML训练的MPT为量子电子动力学提供了一种高效准确的方法.
  • 这种方法是多功能性的,适用于分子和凝聚物质系统.
  • 探索了电子近视的实用性,以进一步优化.