Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”

The conclusions of a recent Communication of Yoshida, Raebiger, Shudo, and Ohno published in this journal, that varying core orbital topologies with minuscule negative tails upon bond formation determine the different chemistries of carbon and silicon and affect ionization energies, excitation energ...

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Bibliographic Details
Published in:Angewandte Chemie 2019-07, Vol.131 (31), p.10512-10515
Main Authors: von Szentpály, László, Schwarz, W. H. Eugen, Stoll, Hermann, Werner, Hans‐Joachim
Format: Article
Language:English
Subjects:
Carbon
Chemical bonds
Chemical compounds
Chemistry
Computer applications
Electron orbitals
Electrons
Elektronenstruktur
Ionization
Kohlenstoff
Orbitalknoten
Organic chemistry
Rumpforbitale
Silicium
Silicon
Topology
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Summary:The conclusions of a recent Communication of Yoshida, Raebiger, Shudo, and Ohno published in this journal, that varying core orbital topologies with minuscule negative tails upon bond formation determine the different chemistries of carbon and silicon and affect ionization energies, excitation energies and bond properties of molecules, are now shown to be based on computational artifacts and oversimplified models. The all‐electron wave function uniquely determines the observables, while its representation by one‐electron orbital products depends on the details of the chosen approximation and therefore need to be considered with great care. Eine neuere Zuschrift von Yoshida, Raebiger, Shudo und Ohno erweckt den Eindruck, dass bisher nicht beschriebene, minimale Veränderungen der Topologien von Rumpforbitalen entscheidend für die unterschiedliche Chemie des Kohlenstoffs und Siliciums sind. Allerdings zeigt sich nun, dass diese Schlussfolgerungen auf rechnerischen Artefakten und übersimplifizierten Modellen basieren.
ISSN:0044-8249
1521-3757
DOI:10.1002/ange.201812959