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

• Published in: Angewandte Chemie 2019-07, Vol.131 (31), p.10516-10517
• Main Authors: Yoshida, Daisuke, Raebiger, Hannes, Shudo, Ken‐ichi
• Format: Article
• Language: English
• Subjects: Chemical compounds; Chemistry; Computation; Computer applications; Electrons; Elektronenstruktur; First-Principles-Rechnungen; Hydride; Kohlenstoff; Organic chemistry; Silicium; Topology; Wave functions
• ISSN: 0044-8249; 1521-3757
• DOI: 10.1002/ange.201906346

In their Correspondence, von Szentpály, Schwarz, Stoll, and Werner claim that the main conclusions of our Communication previously published in this journal are based on computational artifacts and oversimplified models. We clarify the justification of our simple one‐electron model to describe one‐electron physics, and refute their criticism based on what they call “computational artifacts.” We remind that our main conclusion on the crucial role of qualitative changes in core electron wavefunctions is evidenced not only by wavefunction topologies the complainants cling to, but also by several other physical observables, which remain unrefuted. Hence, the conclusions of our original Communication stand. In ihrer Korrespondenz legen von Szentpály, Schwarz, Stoll und Werner dar, dass die wichtigsten Schlussfolgerungen unserer zuvor in der Angewandten Chemie veröffentlichten Zuschrift auf rechnerischen Artefakten und übersimplifizierten Modellen beruhen. Wir verdeutlichen, dass unser einfaches Ein‐Elektronen‐Modell zur Beschreibung der Ein‐Elektronen‐Physik gerechtfertigt ist und widerlegen die Kritik.