原子在分子中的持久性:超出电子密度的空间
María Menéndez-Herrero1, Ángel Martín Pendás1
1Dpto. Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, Spain.
IUCrJ
|February 20, 2024
概括
原子电子结构存在于分子中,由N电子实空间描述器揭示. 这种方法使用Born maxima来识别电子分布,为化学结合提供了新的见解.
科学领域:
- 量子化学 是一个量子化学.
- 固态物理 固态物理
- 晶体学 晶体学是指结晶学.
背景情况:
- 传统的方法往往忽视了分子中原子电子结构的持久性.
- 一个和两个粒子投影可能无法完全捕捉分子电子配置的复杂性.
研究的目的:
- 为原子电子结构在分子中的显著持久性提供证据.
- 介绍和展示N电子实空间描述器的实用性,特别是Born最大值,用于分析分子电子结构.
主要方法:
- 利用了N电子实空间描述器,专注于波函数平方的3N维最大值 (Born最大值).
- 检查了基和激发状态中孤立原子的Born最大值.
- 在分子结构中分析了这些原子最大的生存和特征.
主要成果:
- 证明了原子电子分布,包括激发状态的电子分布,在分子内是可识别的.
- 建立了原子电子结构的持久性和分子中的能量促进概念之间的明确联系.
- 展示了Born maxima在解决化学结合模糊性和提高实时空间分析中的可预测性方面的适用性.
结论:
- 原子的电子结构在分子中比以前假设的更大程度上被保留.
- 天生的最大值为了解分子中的电子分布和化学键提供了一个强大的工具.
- 这种实体空间方法为晶体学和化学结合研究提供了一个新的视角.
相关概念视频
Molecular Comparison of Gases, Liquids, and Solids
41.1K
Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
41.1K
Intermolecular Forces and Physical Properties
20.8K
20.8K
Intermolecular Forces
58.3K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.3K
Exceptions to the Octet Rule
28.2K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.2K
The Bohr Model
53.6K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as...
53.6K
The Energies of Atomic Orbitals
24.0K
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.
24.0K


