Maxima of |Ψ|2 a connection between quantum mechanics and Lewis structures

Maxima of |Ψ|2 : a connection between quantum mechanics and Lewis structures

Copyright © 2014 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 35(2014), 11 vom: 30. Apr., Seite 854-64
1. Verfasser: Lüchow, Arne (VerfasserIn)
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2014
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Lewis structure quantum Monte Carlo wave function analysis
Beschreibung
Zusammenfassung:Copyright © 2014 Wiley Periodicals, Inc.
The maxima of squared electronic wave functions |Ψ|2 are analyzed for a number of small molecules. They are in principle observables and show considerable chemical insight from first principles. The maxima contain substantial information about the relative electron positions in a molecule, such as the pairing of opposite spin electrons and the Pauli repulsion which are lost in the electron density. Single bond and double bond as well as polar bond pairs and lone pairs are obtained from the maximum analysis. In many cases, we find a correspondence to the electron arrangements in molecules as assumed by Lewis in 1916
Beschreibung:Date Completed 04.11.2014
Date Revised 19.03.2014
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.23561