Energy decomposition analysis

价键理论 泡利不相容原理 原子轨道 非键轨道 分子轨道 分子轨道理论 分子轨道图 自然键轨道 物理 价(化学) 计算化学 量子力学 理论物理学 化学物理 分子 化学 电子
作者
Lili Zhao,Moritz von Hopffgarten,Diego M. Andrada,Gernot Frenking
出处
期刊:Wiley Interdisciplinary Reviews: Computational Molecular Science [Wiley]
卷期号:8 (3) 被引量:378
标识
DOI:10.1002/wcms.1345
摘要

The energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major components. The instantaneous interaction energy Δ E int between two fragments A and B in a molecule A–B is partitioned in three terms, namely (1) the quasiclassical electrostatic interaction Δ E elstat between the fragments; (2) the repulsive exchange (Pauli) interaction Δ E Pauli between electrons of the two fragments having the same spin, and (3) the orbital (covalent) interaction Δ E orb which comes from the orbital relaxation and the orbital mixing between the fragments. The latter term can be decomposed into contributions of orbitals with different symmetry which makes it possible to distinguish between σ, π, and δ bonding. After a short introduction into the theoretical background of the EDA we present illustrative examples of main group and transition metal chemistry. The results show that the EDA terms can be interpreted in chemically meaningful way thus providing a bridge between quantum chemical calculations and heuristic bonding models of traditional chemistry. The extension to the EDA–Natural Orbitals for Chemical Valence (NOCV) method makes it possible to breakdown the orbital term Δ E orb into pairwise orbital contributions of the interacting fragments. The method provides a bridge between MO correlations diagrams and pairwise orbital interactions, which have been shown in the past to correlate with the structures and reactivities of molecules. There is a link between frontier orbital theory and orbital symmetry rules and the quantitative charge‐ and energy partitioning scheme that is provided by the EDA–NOCV terms. The strength of the pairwise orbital interactions can quantitatively be estimated and the associated change in the electronic structure can be visualized by plotting the deformation densities. This article is categorized under: Structure and Mechanism > Molecular Structures Electronic Structure Theory > Density Functional Theory Computer and Information Science > Visualization
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