Quantifying Electron Correlation of the Chemical Bond

Author(s)

McDonagh, James L. ; Silva, Arnaldo F. ; Vincent, Mark A. ; Popelier, Paul L. A.

• Document type: Journal article
• Source: Journal of Physical Chemistry Letters; v. 8, n. 9, p. 1937-1942, MAY 4 2017.
• Web of Science Citations: 18

Abstract

The Interacting Quantum Atoms (IQA) method is used to analyze the correlated part of the Moller-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 nonbonded through-space atom atom interactions within a molecule or molecular complex. 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. (AU)

• FAPESP's process: 14/21241-9 - The inclusion of polarization effects in the description of amino acids and peptides through the use of atomic multipoles obtained from electron densities
• Grantee: Arnaldo Fernandes da Silva Filho
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 15/22247-3 - Using the Quantum Chemical Topology theory for modeling force fields for peptides using electron densities
• Grantee: Arnaldo Fernandes da Silva Filho
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor