来自相对主义合集群的行为化物原子的电子亲缘关系
1Department of Chemistry, Washington State University, Pullman, Washington 99164, USA.
The Journal of chemical physics
|October 3, 2025
概括
计算的电子亲和力对动因化物原子显示早期动因化物 (Ac-Np) 具有7p轨道附着的稳定离子. 后来的动因化物 (Bk-No) 通常不会结合电子,除了像Pu这样的例外,它具有非常低的亲和力.
科学领域:
- 量子化学 是一个量子化学.
- 原子物理 原子物理
- 动因化物化学 动因化物化学
背景情况:
- 电子亲和关系 (EA) 对于理解原子稳定性和化学行为至关重要.
- 动氨酸元素具有复杂的电子结构,使EA计算具有挑战性.
研究的目的:
- 计算一系列活性化物原子 (Ac-Pu,Bk-Lr) 的电子亲和度.
- 为了研究电子附着在6d和7p轨道上.
- 为了评估行为离子的稳定性.
主要方法:
- 配对集群与单个,双重和扰动三重 (CCSD(T)) 方法.
- 额外推算到完整的基础设置极限.
- 相对论四元件CCSD (T) 包括旋转轨道效应.
- 包括量子电动力学效应.
主要成果:
- 对于6d和7p电子附着物,Ac-Np预测的稳定离子.
- 7p轨道附着通常会产生较高的EAs,用于早期的活性化物.
- 原子显示了非常低的EA (0.63 kcal/mol);Bk-No预计不会结合电子.
- 获得了高精度,结果在Th和U的实验值的0.1-0.3kcal/mol范围内.
结论:
- 这项研究为关键的活性化物元素提供了准确的电子亲和力.
- 计算方法对Th和U的实验数据进行验证.
- 对于像U.这样的模两可的情况,可能需要进一步的高级计算.
更多相关视频
08:54Vibrational 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
6.0K
06:53Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
9.1K
相关概念视频
Electron Affinity
43.0K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
43.0K
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
The Energies of Atomic Orbitals
29.9K
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.
29.9K
Nuclear Binding Energy
14.6K
The difference between the calculated and experimentally measured masses is known as the mass defect of the atom. In the case of helium-4, the mass defect indicates a “loss” in mass of 4.0331 amu – 4.0026 amu = 0.0305 amu. The loss in mass accompanying the formation of an atom from protons, neutrons, and electrons is due to the conversion of that mass into energy that is evolved as the atom forms. The nuclear binding energy is the energy produced when the atoms’ nucleons are bound...
14.6K
Crystal Field Theory - Octahedral Complexes
30.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
30.6K
Electronegativity
81.5K
Whether a bond is nonpolar or polar covalent is determined by a property of the bonding atoms called electronegativity.
81.5K
