Understanding periodic and non-periodic chemistry in periodic tables

C Cao, RE Vernon, WHE Schwarz, J Li - Frontiers in Chemistry, 2021 - frontiersin.org
The chemical elements are the “conserved principles” or “kernels” of chemistry that are
retained when substances are altered. Comprehensive overviews of the chemistry of the …

Perspective: relativistic effects

J Autschbach - The Journal of chemical physics, 2012 - pubs.aip.org
This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …

A suggested periodic table up to Z≤ 172, based on Dirac–Fock calculations on atoms and ions

P Pyykkö - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Extended Average Level (EAL) Dirac–Fock calculations on atoms and ions agree with
earlier work in that a rough shell-filling order for the elements 119–172 is 8s< 5g≤ 8p1/2< …

The good reasons for a standard periodic table of the chemical elements

WHE Schwarz, U Müller, F Kraus - Zeitschrift für anorganische …, 2022 - Wiley Online Library
The periodic depictions of the natural system of elements produced by Mendeleyev and his
contemporaries were based on atomic mass A and chemical valence G of the elements then …

Spin–Orbit coupling constants in atoms and ions of transition elements: comparison of effective core potentials, model core potentials, and all-electron methods

S Koseki, N Matsunaga, T Asada… - The Journal of …, 2019 - ACS Publications
The spin–orbit coupling constants (SOCC) in atoms and ions of the first-through third-row
transition elements were calculated for the low-lying atomic states whose main electron …

Valence virtual orbitals: An unambiguous ab initio quantification of the LUMO concept

MW Schmidt, EA Hull, TL Windus - The Journal of Physical …, 2015 - ACS Publications
Many chemical concepts hinge on the notion of an orbital called the lowest unoccupied
molecular orbital, or LUMO. This hypothetical orbital and the much more concrete highest …

Orbitals: some fiction and some facts

J Autschbach - Journal of Chemical Education, 2012 - ACS Publications
The use of electron orbitals in quantum theory and chemistry is discussed. Common
misconceptions are highlighted. Suggestions are made how chemistry educators may …

Formal structure of periodic system of elements

W Leal, G Restrepo - Proceedings of the royal society A, 2019 - royalsocietypublishing.org
For more than 150 years, the structure of the periodic system of the chemical elements has
intensively motivated research in different areas of chemistry and physics. However, there is …

Physical origin of chemical periodicities in the system of elements

CS Cao, HS Hu, J Li, WHE Schwarz - Pure and Applied Chemistry, 2019 - degruyter.com
Abstract The Periodic Law, one of the great discoveries in human history, is magnificent in
the art of chemistry. Different arrangements of chemical elements in differently shaped …

Relativistic effects on NMR parameters

J Autschbach - Science and Technology of Atomic, Molecular …, 2013 - Elsevier
For heavy atoms, and for molecules with heavy atoms, a theoretical description of the
electronic structure needs to consider the finite speed of light and Einstein's special relativity …