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Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

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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...
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Ionization Energy03:12

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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:
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Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview01:19

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

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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...
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π Molecular Orbitals of the Allyl Cation and Anion01:18

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An allyl group is a three-carbon conjugated system where the sp³-hybridized allylic carbon is bonded to a CH=CH2 group via a single bond. Allyl anions can be obtained by treating propene with a strong base that can deprotonate methyl groups. Allyl cations are formed as intermediates during substitution reactions involving allylic halides. In both cases, the hybridization of the allylic carbon changes from sp3 to sp2, giving rise to a carbon chain with three sp2-hybridized carbons, each with...
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Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences01:20

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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...
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MO Theory and Covalent Bonding02:40

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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从pCCD定制的合集群模型中对电离潜力的基准测试.

Marta Gałyńska1, Katharina Boguslawski1

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准确的电离电位 (IP) 需要考虑动态相关性. 这项研究表明,三次激发对于IP计算中的化学精度至关重要,无论分子轨道基础的选择如何.

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科学领域:

  • 量子化学是一种量子化学.
  • 计算化学是一种计算化学.
  • 化学物理 化学物理

背景情况:

  • 电离潜力 (IP) 是关键的化学反应性指标,对技术应用至关重要.
  • 长度为零的合集群 (CC) 方法缺乏动态相关性,导致IP预测的重大错误 (约. 1.5 eV) 的电流.

研究的目的:

  • 为了研究动态相关性和分子轨道 (MO) 基数对IP计算的影响.
  • 为了评估基于pCCD的方法,IP-EOM-CCD和IP-EOM-CCSD与高级CC方法和70个分子中的230个电离状态的实验数据进行对比.

主要方法:

  • 运动方程合集群 (IP-EOM-CC) 方法,包括pCCD,IP-EOM-CCD和IP-EOM-CCSD.
  • 与CCSD ((T) 或CCSDT参考数据和实验IP的比较.
  • 对正规与本地化MO的分析以及动态相关性的作用.

主要成果:

  • 所有研究的冷对CC方法都显示出相似的性能,在化学准确性范围内存在错误.
  • 当包括动态相关性时,选择MO基础 (法定与自然PCCD优化) 对IP产生了边际影响.
  • 动态相关性显著提高了IP准确性,而不是资历为零的pCCD.

结论:

  • 用基于pCCD的方法在IP中实现化学精度,三次激发是必不可少的.
  • 计算动态相关性对于准确的IP计算来说,比选择MO基础更为关键.