Non-nuclear attractors in small charged lithium clusters, Limq (m = 2-5, q = ±1), with QTAIM and the Ehrenfest force partitioning

Physical Chemistry Chemical Physics : PCCP
Alireza AziziSamantha Jenkins

Abstract

In this investigation we explore the function and existence of the non-nuclear attractor (NNA) for a series of small charged lithium clusters Limq (m = 2-5, q = ±1) using QTAIM and the Ehrenfest force F(r) partitioning schemes. The NNAs were found to be present in all of the Limq (m = 2-5, q = ±1) clusters for QTAIM, in contrast none were found for F(r). We discovered that the anionic and cationic lithium dimers are limiting cases for minimal and maximal impact of the NNA related to the relative sparseness of total charge density ρ(r) distributions respectively. Evidence is found that the NNA in the anionic dimer is in the process of being annihilated by two neighboring BCPs. We provide a measure of the size of the NNA and find for Limq (m = 2-5, q = ±1) that larger NNAs correlate with increased Li-Li separations. The NNA was determined to be a persistent feature by varying the Li separations for the cationic and anionic dimers. Very large Li separations failed to induce an NNA in the F(r) anionic dimer and therefore we conclude that F(r) is unable to detect NNAs. The metallicity ξ(rb) was also used to measure the sparseness of the distribution of ρ(r) and significant metallic character, on the basis of ξ(rb) > 1, was present f...Continue Reading

References

Dec 1, 1991·Physical Review. a·E R DavidsonC F Fischer
Jun 1, 2004·Physical Review Letters·Fabio Della SalaDominik Marx
Jul 23, 2004·The Journal of Chemical Physics·Steven E WheelerHenry F Schaefer
Jul 13, 2006·The Journal of Physical Chemistry. a·Björn O RoosPer-Olof Widmark
Mar 3, 2007·Faraday Discussions·Jesús Hernández-TrujilloRichard F W Bader
Apr 13, 2007·Journal of Chemical Information and Modeling·Karen L SchuchardtTheresa L Windus
Apr 25, 2009·The Journal of Chemical Physics·Paul W Ayers, Samantha Jenkins
Sep 3, 2009·The Journal of Physical Chemistry. a·Richard F W Bader
Dec 17, 2010·The Journal of Physical Chemistry. a·James A PlattsAndreas Stasch
Feb 2, 2011·The Journal of Chemical Physics·Anastassia N AlexandrovaKit H Bowen
May 10, 2011·The Journal of Physical Chemistry. a·Vincent Tognetti, Laurent Joubert
May 12, 2011·The Journal of Physical Chemistry. a·Samantha JenkinsShubin Liu
May 24, 2011·Physical Chemistry Chemical Physics : PCCP·Samantha JenkinsSteven R Kirk
Jun 28, 2011·The Journal of Chemical Physics·Alfredo Guevara-GarcíaPaul W Ayers
Apr 28, 2012·Journal of Molecular Modeling·Diana YepesAlbeiro Restrepo
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
May 1, 2005·Journal of Chemical Theory and Computation·Richard F W Bader, De-Cai Fang
Feb 5, 2016·The Journal of Physical Chemistry. a·Luiz Alberto TerrabuioRoberto Luiz Andrade Haiduke
Nov 21, 2017·Journal of Computational Chemistry·Stijn FiasRobert G Parr

❮ Previous
Next ❯

Citations

Oct 6, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Vladimir Tsirelson, Adam Stash
Feb 23, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Nicholas DimakisMuhammad I Bhatti

❮ Previous
Next ❯

Software Mentioned

GAUSSIAN09
QTAIM
AIMPAC2
AIMAll

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.