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Ionization Energy03:12

Ionization Energy

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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:
42.9K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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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,...
1.6K
Electron Orbital Model01:18

Electron Orbital Model

71.6K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
71.6K
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

61.6K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
61.6K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

27.9K

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...
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The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
29.8K

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相关实验视频

Updated: Jan 11, 2026

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

Published on: May 27, 2020

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cQTP25:用于核心电子电离能量的新交换相关函数.

Rodrigo A Mendes1, Nathanael J King2, Alex Brown2

  • 1Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

The Journal of chemical physics
|November 12, 2025
PubMed
概括

我们开发了一个新的交换相关函数,cQTP25,用于使用X射线光电子谱学改进核心电子电离能量的预测. 这个函数在库普曼的框架内表现强,提高了密度函数理论的准确性.

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 对核心电子电离能量的准确预测对于解释X射线光电谱 (XPS) 数据至关重要.
  • 密度函数理论 (DFT) 中现有的交换相关性 (XC) 函数在精确建模这些核心电子性质方面存在局限性.

研究的目的:

  • 引入和评估一种新的XC功能,cQTP25,专门设计用于提高核心电子电离能预测的准确性.
  • 将cQTP25与不同理论层次的各种已建立的XC函数进行基准测试.

主要方法:

  • 开发了cQTP25功能,通过专注于核心1s电子来优化范围分离参数.
  • 使用库普曼斯定理近似 (IP1s = -ɛ1s) 和核心电离潜力的 ΔDFT 方法进行基准测试.
  • 在所有计算中包括非相对论和相对论校正.

主要成果:

  • 在库普曼斯的框架内,量子理论项目 (QTP) 函数,特别是cQTP25,表现出卓越的性能.
  • ΔDFT 方法显示,M11, ωB97X 和 BHandHLYP 函数比第四名的cQTP25更准确.

结论:

  • 在库普曼斯近似下,cQTP25功能为核心电子电离能预测提供了显著的改进.

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  • 建议使用 ΔDFT 方法进行进一步的研究,以全面了解跨不同理论框架的功能性能.