Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Fermi Level Dynamics01:12

Fermi Level Dynamics

228
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
228
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.1K

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...
21.1K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

12.7K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
12.7K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.2K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.2K
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

51.3K
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.
51.3K
Atomic Orbitals02:44

Atomic Orbitals

33.3K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.3K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Fragmentation dynamics of CS2 dications and trications following S 2p ionization.

The Journal of chemical physics·2026
Same author

The simulation of X-ray absorption spectra including vibronic coupling: application of the QD-DFT/MRCI(2) method.

Physical chemistry chemical physics : PCCP·2025
Same author

Femtosecond Core-Level Charge Transfer.

The journal of physical chemistry letters·2025
Same author

Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2).

Journal of chemical theory and computation·2025
Same author

Time Resolved Quantum Tomography in Molecular Spectroscopy by the Maximal Entropy Approach.

The journal of physical chemistry letters·2024
Same author

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method.

The Journal of chemical physics·2024
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
Same journal

Photodynamics of amino acids under UV excitation: Extraterrestrial amino acids.

The Journal of chemical physics·2026
查看所有相关文章

相关实验视频

Updated: Jun 12, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.4K

一个DFT/MRCI哈密尔顿参数化仅使用ab initio数据. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II.

Teagan Shane Costain1, Jibrael B Rolston1, Simon P Neville2

  • 1Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.

The Journal of chemical physics
|September 20, 2024
PubMed
概括
此摘要是机器生成的。

一种新的计算方法,核心-价值分离-量子工程12 (CVS-QE12),准确计算核心激发和电离能. 这种方法提供精确的K边缘能量预测,计算成本最小.

更多相关视频

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.6K
Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
08:22

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

6.8K

相关实验视频

Last Updated: Jun 12, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.6K
Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
08:22

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

6.8K

科学领域:

  • 计算化学的计算化学
  • 量子力学就是量子力学.
  • 频谱学是一种光谱学.

背景情况:

  • 准确计算核心激发和电离能,对于理解电子结构至关重要.
  • 现有的方法在平衡核心层次现象的准确性和计算成本方面面临挑战.

研究的目的:

  • 引入一个新的参数化的哈密尔顿式,核心-价值分离-量子工程12 (CVS-QE12),用于K-shell核心激发和电离能.
  • 为计算核心级电子转换提供一个计算效率高且准确的方法.

主要方法:

  • 开发CVS-QE12汉密尔顿式,一种结合密度函数理论和多参考配置交互 (DFT/MRCI) 方法.
  • 使用基准质量ab initio数据对哈密尔顿数进行参数化,具体适用于核心价值分离-单次和双次激发 (CVS-EOM-CCSDT) 运动合集群方程的结果.
  • 关键的修改包括使用QTP17交换相关函数,一种新的三参数缓解函数,以及核心-价值和价值-价值相互作用的单独缩放.

主要成果:

  • CVS-QE12哈密尔顿式显示了核心和价值激发能量的平衡描述.
  • 与基准计算的验证证实了其对K边核垂直激发和电离能量的准确性.
  • 以较低的计算成本实现了小于或等于0.5 eV的绝对误差.

结论:

  • CVS-QE12哈密尔顿代表了K-shell核心激发和电离能量的准确和高效计算的重大进展.
  • 该方法为光谱分析和电子结构调查提供了可靠的工具,涉及核心级过渡.