Quantifying Electron Correlation of the Chemical Bond

Research output: Contribution to journalArticle

Abstract

The Interacting Quantum Atoms (IQA) method is used to analyze the correlated part of the Møller-Plesset (MP) perturbation theory two-particle density-matrix. Such an analysis determines the effects of electron correlation within atoms and between atoms, which covers both bonds and non-bonded through-space atom-atom interactions. Electron correlation lowers the energy of the atoms at either end of a
bond, but for the bond itself, it can be stabilizing or destabilizing. Bonds are described in a two dimensional world of exchange and charge transfer, where covalency is not the opposite of ionicity.

Bibliographical metadata

Original languageEnglish
Pages (from-to)1937–1942
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume8
Issue number9
Early online date12 Apr 2017
DOIs
StatePublished - 2017