The topology of the Ehrenfest force density revisited. A different perspective based on Slater-type orbitals

Journal of Computational Chemistry
Jan Dillen

Abstract

The topology of the Ehrenfest force density was studied with Slater-type orbitals (STO). At larger distances from the nuclei, STOs generate similar artefacts as noticed before with Gaussian-type orbitals. The topology of the Ehrenfest force density was found to be mainly homeomorphic with the topology of the electron density. For the first time, reliable integrations of several properties over force density atomic basins were performed successfully. Integration of the electron density of a number of hydrides, fluorides, and chlorides of first row elements over force density basins indicate substantial differences between the partial charges of the atoms as compared with those obtained from electron density basins. Calculations on saturated hydrocarbons confirm that the electronegativity of carbon atoms increases with increasing geometrical strain. Atomic interaction lines are observed to exist in the Ehrenfest force density between the hydrogen atoms of several so-called "congested" molecules, and also in some inclusion complexes of alkanes with helium. However, interaction lines are lacking in several other controversial cases.

References

May 13, 2003·Chemistry : a European Journal·Chérif F MattaRichard F W Bader
Jun 24, 2003·Journal of Computational Chemistry·Nathaniel O J Malcolm, Paul L A Popelier
Dec 4, 2003·Journal of Computational Chemistry·Célia Fonseca GuerraF Matthias Bickelhaupt
Jun 23, 2005·Journal of Molecular Graphics & Modelling·M RafatP L A Popelier
Mar 11, 2006·Chemistry : a European Journal·Jordi PoaterF Matthias Bickelhaupt
Mar 11, 2006·Chemistry : a European Journal·Richard F W Bader
Mar 11, 2006·Chemistry : a European Journal·Jordi PoaterF Matthias Bickelhaupt
Aug 30, 2008·IEEE Computer Graphics and Applications·Kuangyu ShiHans-Christian Hege
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
Dec 17, 2010·The Journal of Physical Chemistry. a·James A PlattsAndreas Stasch
Oct 9, 2012·The Journal of Chemical Physics·A Martín Pendás, J Hernández-Trujillo
Sep 21, 2013·Physical Chemistry Chemical Physics : PCCP·Julio R MazaPaul W Ayers

❮ Previous
Next ❯

Citations

Oct 28, 2017·Physical Chemistry Chemical Physics : PCCP·Juan AndrésBernard Silvi
Sep 19, 2018·Physical Chemistry Chemical Physics : PCCP·Alireza AziziSamantha Jenkins
Oct 6, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Vladimir Tsirelson, Adam Stash

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

The Journal of the Dental Association of Thailand
M R Od-Kridakorn
Proceedings of the National Academy of Sciences of the United States of America
G P Baxter, H W Starkweather
© 2022 Meta ULC. All rights reserved