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Cited by 521

The DOI matches its Crossref record; 87 of the 87 references it cites were found in a registry or an index.

Energy decomposition analysis

Zhao, Lili, von Hopffgarten, Moritz, Andrada, Diego M., Frenking, Gernot·2018·WIREs Computational Molecular Science
DOI 10.1002/wcms.1345
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Abstract

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 Eint between two fragments A and B in a molecule A–B is partitioned in three terms, namely (1) the quasiclassical electrostatic interaction Δ Eelstat between the fragments; (2) the repulsive exchange (Pauli) interaction Δ EPauli between electrons of the two fragments having the same spin, and (3) the orbital (covalent) interaction Δ Eorb 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 Eorb 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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Metadata

Authors
Zhao, L., von Hopffgarten, M., Andrada, D. M., & Frenking, G.
Venue
WIREs Computational Molecular Science
Publisher
Wiley
Published
2017-11-10
Volume
8
Issue
3
ISSN
  • 1759-0876 (ISSN-L)
  • 1759-0884
DOI
10.1002/wcms.1345
OpenAlex
W4211231377
Cited by
521
References
87
FWCI
16.45
Type
journal article
Language
en
Open access
closed

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