Abstract 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.
%0 Journal Article
%1 doi:10.1002/anie.201812959
%A von Szentpály, László
%A Schwarz, W. H. Eugen
%A Stoll, Hermann
%A Werner, Hans-Joachim
%D 2019
%J Angewandte Chemie International Edition
%K chemie werner from:alexanderdenzel stoll theoretische stuttgart theochem szentpaly
%P 2-6
%R 10.1002/anie.201812959
%T Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”
%U https://doi.org/10.1002/anie.201812959
%V 58
%X Abstract 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.
@article{doi:10.1002/anie.201812959,
abstract = {Abstract 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.},
added-at = {2019-07-17T09:09:29.000+0200},
author = {von Szentpály, László and Schwarz, W. H. Eugen and Stoll, Hermann and Werner, Hans-Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/263a200bd3a929deb3bc57889db2cf64f/theochem},
doi = {10.1002/anie.201812959},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201812959},
interhash = {9e3dc41cea4663cd19c45a94f35bfffa},
intrahash = {63a200bd3a929deb3bc57889db2cf64f},
journal = {Angewandte Chemie International Edition},
keywords = {chemie werner from:alexanderdenzel stoll theoretische stuttgart theochem szentpaly},
pages = {2-6},
timestamp = {2019-07-17T07:09:29.000+0200},
title = {Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”},
url = {https://doi.org/10.1002/anie.201812959},
volume = 58,
year = 2019
}
