基于量子炼金术的结合趋势及其与哈梅特方程和保林电子阴性模型的联系
Michael J Sahre1,2, Guido Falk von Rudorff3, O Anatole von Lilienfeld4,5,6
1Faculty of Physics, University of Vienna, Vienna, 1090, Austria.
Journal of the American Chemical Society
|March 2, 2023
概括
这项研究引入了一个简单的三参数公式来估计使用原子核电荷的共价键能量. 该模型准确地预测了二原子分子的键分裂能量,为现有的电子负性模型提供了替代方案.
科学领域:
- 计算化学
- 量子化学
- 物理化学
背景情况:
- 对共价键能量的准确估计对于理解分子性质至关重要.
- 现有的模型,如保林的电子负性, 提供了有价值的见解, 但有局限性.
研究的目的:
- 为估计共价单键和双键能量开发一个一般的分析近似值.
- 提供一个简单而准确的方法,
主要方法:
- 开发了一个三参数的分析近似: EAB ≈ a - bZA ZB + c(ZA^(7/3) + ZB^(7/3)).
- 使用化学原子能量分解建模的纽带能量.
- 通过p块元素的和二元体 (2-4行) 校准模型.
主要成果:
- 对所研究的二氧化物实现了合理准确的键解离能量的估计.
- 证明了该模型在原子替换时预测能量变化的能力.
- 发现模型对核电荷变化的反应是近线性的, 与哈梅特方程一致.
结论:
- 拟议的模型提供了一个直观和一般的方法来估计共价键能量.
- 它提供了与保林电子负性等已建立模型相比较的准确性.
- 与核电荷的近线性关系为化学结合提供了进一步的理论见解.
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
5.7K
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.5K
相关概念视频
MO Theory and Covalent Bonding
10.6K
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...
10.6K
Electronegativity
68.3K
Whether a bond is nonpolar or polar covalent is determined by a property of the bonding atoms called electronegativity.
68.3K
Molecular Orbital Theory II
19.5K
Molecular Orbital Energy Diagrams
19.5K
Polar Covalent Bonds
21.6K
Covalent bonds are formed between two atoms when both have similar tendencies to attract electrons to themselves (i.e., when both atoms have identical or fairly similar ionization energies and electron affinities). Nonmetal atoms frequently form covalent bonds with other nonmetal atoms. For example, the hydrogen molecule, H2, contains a covalent bond between its two hydrogen atoms. When two separate hydrogen atoms with a particular potential energy approach each other, their valence orbitals...
21.6K
Valence Bond Theory
8.9K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.9K
Chemical Bonds
16.9K
Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons...
16.9K
