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相关概念视频

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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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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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.
2.4K
Atomic Absorption Spectroscopy: Radiation and Light Sources01:13

Atomic Absorption Spectroscopy: Radiation and Light Sources

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Atomic absorption spectroscopy (AAS) relies on the Beer-Lambert law, which requires that the radiation source emits a narrow range of wavelengths to match the absorption characteristics of the analyte atom. The primary criteria for choosing an appropriate radiation source in AAS is to provide a precise and intense emission at specific wavelengths that will allow accurate detection of the analyte.
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...
432
Emission Spectra02:39

Emission Spectra

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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.
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Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle01:19

Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle

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Inductively coupled plasma (ICP) is the most widely used plasma source in atomic emission spectroscopy (AES), also known as Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The ICP source, or torch, consists of three concentric quartz tubes with argon gas flowing through them. A spark from a Tesla coil initiates the ionization of argon, generating a high-temperature plasma.
The ions and electrons produced interact with the fluctuating magnetic field created by a water-cooled...
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Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

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Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
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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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在高斯基数组中计算光电离子化光谱.

Ivan Duchemin1, Antoine Levitt2

  • 1Université Grenoble Alpes, CEA, IRIG-MEM-L Sim, Grenoble 38054, France.

The Journal of chemical physics
|August 23, 2023
PubMed
概括

我们开发了一种新的方法来计算光电离谱,使用时间依赖密度函数理论. 这种方法在没有人工调整的情况下准确计算原子和分子光谱,使用标准基础集提供可靠的结果.

科学领域:

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

背景情况:

  • 精确计算光电离谱对于理解原子和分子电子结构至关重要.
  • 传统方法通常需要复杂的近似或广泛的计算资源.

研究的目的:

  • 介绍一种用于计算光电离谱的新,高效和准确的方法.
  • 以使用标准计算化学工具实现可靠的光谱计算.

主要方法:

  • 线性响应,时间依赖密度函数理论 (LR-TDDFT).
  • 电子轨道变化的扩展,使用从赫尔姆霍尔茨方程中得出的非本地化函数.
  • 绿色的基于功能的方法.

主要成果:

  • 该方法成功地复制光电离谱,而无需人工规范化或局部化.
  • 准确的光谱得到了半局部交换相关函数的准确光谱.
  • 这种方法即使在相对较小的标准高斯基数集上也是有效的.

结论:

  • 格林的基于函数的LR-TDDFT方法提供了一种强大而准确的方法来计算光电离谱.
  • 这种技术简化了光谱计算,使原子和分子更容易获得它们.

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  • 这些发现为更有效的量子化学理论研究铺平了道路.