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相关概念视频

Ionization Energy03:12

Ionization Energy

33.9K
The amount of energy required to remove the most loosely bound electron from a gaseous atom in its ground state is called its first ionization energy (IE1). The first ionization energy for an element, X, is the energy required to form a cation with 1+ charge:
33.9K
Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview01:19

Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview

820
In inductively coupled plasma–mass spectrometry (ICP–MS), an inductively coupled plasma (ICP) torch is used as an atomizer and ionizer. Solid samples are dissolved and volatilized before being introduced into the high-temperature argon plasma, while solution samples are nebulized and passed through the high-temperature argon plasma. Plasma dissociates the analytes and ionizes their component atoms to form a mixture of positive ions and molecular species. The positive ions are then...
820
Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

205
AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...
205
Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

803
The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
803
Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle01:19

Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle

711
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...
711
Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences01:20

Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences

529
Inductively coupled plasma–mass spectrometry (ICP–MS) is a highly selective and sensitive technique for accurate elemental analysis. Though the analysis of ICP–MS mass spectra is comparatively straightforward, it is affected by spectroscopic and non-spectroscopic interferences. Spectroscopic interferences arise when the plasma contains ionic species with an m/z value the same as the analyte ion. Spectroscopic interference can be categorized as isobaric, polyatomic ions, and...
529

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A Practical Guide on Coupling a Scanning Mobility Sizer and Inductively Coupled Plasma Mass Spectrometer SMPS-ICPMS
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A Practical Guide on Coupling a Scanning Mobility Sizer and Inductively Coupled Plasma Mass Spectrometer SMPS-ICPMS

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使用简单的pCCD模型对电离潜力的基准测试.

Saddem Mamache1, Marta Gałyńska1, Katharina Boguslawski1

  • 1Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland. k.boguslawski@fizyka.umk.pl.

Physical chemistry chemical physics : PCCP
|June 28, 2023
PubMed
概括
此摘要是机器生成的。

预测电离潜力 (IPs) 对有机电子非常重要. IP-EOM-pCCD模型显示出有希望的结果,但需要动态相关性才能在小型有机分子中准确预测.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学的计算化学
  • 分子光谱学 分子光谱学

背景情况:

  • 电离电位 (IP) 是一个关键的分子电子签名.
  • 准确的IP预测对于设计有机光电子设备至关重要.
  • 现有的理论模型需要对各种有机分子进行验证.

研究的目的:

  • 为了比较IP-EOM-pCCD模型的性能,用于预测电离潜力.
  • 评估IP-EOM-pCCD与实验数据和更高阶合集群方法的准确性.
  • 调查基准集和粒子洞运算机对IP预测的影响.

主要方法:

  • 对实验性电离能量的IP-EOM-pCCD进行比较.
  • 在41个有机分子中对201个电子分离状态的统计评估.
  • 使用三个分子轨道基础集和两个粒子洞运算符集进行评估.

主要成果:

  • IP-EOM-pCCD在电离能预测中显示出合理的分布和偏差.
  • 平均误差和标准偏差可以与参考数据偏离高达1.5 eV.
  • 该研究强调了pCCD参考函数在没有动态相关性的情况下的局限性.

结论:

  • 动态相关性对于使用基于pCCD的方法在小型有机分子中可靠的IP预测至关重要.
  • IP-EOM-pCCD需要进一步的改进,以达到与实验值可比的高精度.
  • 这项工作为电子结构计算的新理论模型的准确性和局限性提供了关键的见解.