Understanding periodic and non-periodic chemistry in periodic tables
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 …
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 …
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< …
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 …
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 …
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 …
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 …
misconceptions are highlighted. Suggestions are made how chemistry educators may …
Formal structure of periodic system of elements
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 …
intensively motivated research in different areas of chemistry and physics. However, there is …
Physical origin of chemical periodicities in the system of elements
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 …
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 …
electronic structure needs to consider the finite speed of light and Einstein's special relativity …