Energy decomposition analysis

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