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Pointing the way to the products Comparison of the stress tensor and the second-derivative tensor of the electron density
McMaster University, Department of Chemistry and Chemical Biology.
Pontificia Universidad Catlica de Chile, Facultad de Qumica, Laboratorio de Qumica Terica Computacional (QTC).
Pontificia Universidad Catlica de Chile, Facultad de Qumica, Laboratorio de Qumica Terica Computacional (QTC).
University West, Department of Economics and IT, Division of Computer Science and Informatics.ORCID iD: 0000-0002-4288-7653
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2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 134, no 23, 234106- p.Article in journal (Refereed) Published
Abstract [en]

The eigenvectors of the electronic stress tensor can be used to identify where new bond paths form in a chemical reaction. In cases where the eigenvectors of the stress tensor are not available, the gradient-expansion- approximation suggests using the eigenvalues of the second derivative tensor of the electron density instead; this approximation can be made quantitatively accurate by scaling and shifting the second-derivative tensor, but it has a weaker physical basis and less predictive power for chemical reactivity than the stress tensor. These tools provide an extension of the quantum theory of atoms and molecules from the characterization of molecular electronic structure to the prediction of chemical reactivity. © 2011 American Institute of Physics.

Place, publisher, year, edition, pages
2011. Vol. 134, no 23, 234106- p.
Keyword [en]
Bond paths, Eigenvalues, Predictive power, Second derivatives, Stress tensors, Carrier concentration, Density functional theory, Eigenvalues and eigenfunctions, Electron density measurement, Electronic structure, Molecular electronics, Quantum theory, Tensors
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:hv:diva-4508DOI: 10.1063/1.3599935OAI: oai:DiVA.org:hv-4508DiVA: diva2:542456
Available from: 2012-08-01 Created: 2012-08-01 Last updated: 2014-05-08Bibliographically approved

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