Electric field effects on water clusters (n = 3-5): systematic ab initio study of structures, energetics, and transition states

The Journal of Chemical Physics
Young Cheol ChoiKwang S Kim

Abstract

The structures, energetics, and transition states of water clusters (trimer to pentamer, n = 3-5) are investigated as a function of electric field by using ab initio calculations. With an increasing strength of the field, the most stable cyclic structures of trimer, tetramer, and pentamer open up to align their dipole moments along the direction of the field. For the lower strength (below 0.3 V/angstroms) of the electric field, the dipole moment of each water monomer is along the same direction with the field, while it retains the cyclic structure. For the higher strength of the field, to have a higher dipole moment for the cluster along the field direction, each cyclic structure opens up to form a linear chain or "water wire." We have investigated the transition state structures between the cyclic and linear forms for the field strengths of 0.3-0.4 V/angstroms where both cyclic and linear forms are energetically comparable.

References

Mar 14, 2003·Physical Review Letters·Jörg NeugebauerR M Feenstra
Feb 20, 2004·Journal of the American Chemical Society·Seung Bum SuhKwang S Kim
Mar 3, 2005·The Journal of Chemical Physics·Han Myoung LeeKwang S Kim
Apr 20, 2005·The Journal of Chemical Physics·Young Cheol ChoiJin Yong Lee
Apr 26, 2005·The Journal of Chemical Physics·S J Suresh

❮ Previous
Next ❯

Citations

Jan 22, 2008·The Journal of Chemical Physics·Dhurba RaiRajeev K Pathak
Feb 17, 2007·The Journal of Chemical Physics·Tim JamesJavier Hernández Rojas
Jul 21, 2007·The Journal of Chemical Physics·E JohanssonP Ahlström
Jul 20, 2011·The Journal of Chemical Physics·Dhurba RaiRajeev K Pathak
Dec 21, 2006·The Journal of Chemical Physics·Javier Hernández-RojasDavid J Wales
Sep 8, 2010·The Journal of Chemical Physics·F SaijaR C Ponterio
Oct 7, 2011·The Journal of Chemical Physics·S Acosta-GutiérrezD J Wales
Nov 18, 2009·The Journal of Chemical Physics·E AsareJ D Doll
Sep 13, 2006·The Journal of Chemical Physics·M Girardi, W Figueiredo
Dec 24, 2015·Journal of Computational Chemistry·Il Seung YounKwang S Kim
Jun 9, 2016·Physical Chemistry Chemical Physics : PCCP·Saumik SenG Naresh Patwari
Apr 24, 2015·Physical Chemistry Chemical Physics : PCCP·Niall J English, Conor J Waldron
Sep 17, 2009·Physical Chemistry Chemical Physics : PCCP·Jean-François Boily
Dec 10, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Rinat MeirSason Shaik
May 11, 2011·Physical Chemistry Chemical Physics : PCCP·M Karahka, H J Kreuzer
Sep 26, 2012·Physical Review Letters·A Marco SaittaPaolo V Giaquinta
Aug 10, 2019·Physical Chemistry Chemical Physics : PCCP·Adam D WexlerGiuseppe Vitiello
Feb 24, 2019·The Journal of Chemical Physics·Mahdi ShafieiAlenka Luzar
Oct 15, 2011·Physical Chemistry Chemical Physics : PCCP·Lukasz PiatkowskiHuib J Bakker
Aug 29, 2019·Physical Chemistry Chemical Physics : PCCP·Wan ZhaoYongjun Lü
Aug 8, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A WidomY N Srivastava
Jul 2, 2020·Advances in Colloid and Interface Science·Chang Q Sun
Mar 19, 2009·Journal of the American Chemical Society·James S Prell, Evan R Williams
Oct 25, 2014·Chemical Reviews·Shridhar R GadreNityananda Sahu
Dec 15, 2016·Journal of the American Chemical Society·Haixing LiLatha Venkataraman

❮ Previous
Next ❯

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.