Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters.

The Journal of Physical Chemistry. B
Bence Baranyi, László Turi

Abstract

We investigated excess electron solvation dynamics in (NH3)n- ammonia clusters in the n = 8-32 size range by performing finite temperature molecular dynamics simulations. In particular, we focused on three possible scenarios. The first case is designed to model electron attachment to small neutral ammonia clusters (n ≤ ∼10) that form hydrogen-bonded chains. The excess electron is bound to the clusters via dipole bound states, and persists with a VDE of ∼160 meV at 100 K for the n = 8 cluster. The coupled nuclear and electronic relaxation is fast (within ∼100 fs) and takes place predominantly by intermolecular librational motions and the intramolecular umbrella mode. The second scenario illustrates the mechanism of excess electron attachment to cold compact neutral clusters of medium size (8 ≤ n ≤ 32). The neutral clusters show increasing tendency with size to bind the excess electron on the surface of the clusters in weakly bound, diffuse, and highly delocalized states. Anionic relaxation trajectories launched from these initial states provide no indication for excess electron stabilization for sizes n < 24. Excess electrons are likely to autodetach from these clusters. The two largest investigated clusters (n = 24 and 32) can ...Continue Reading

References

Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Aug 17, 1987·Physical Review Letters·R N BarnettJ Jortner
Jan 10, 2002·Chemical Reviews·Jonathan C Rienstra-KiracofeG Barney Ellison
Apr 26, 2005·The Journal of Chemical Physics·C Steinbach, U Buck
Feb 8, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jörg LindnerPeter Vöhringer
Mar 17, 2006·The Journal of Physical Chemistry. a·Ilya A Shkrob
Jul 26, 2006·The Journal of Chemical Physics·László TuriPeter J Rossky
Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
Sep 25, 2007·The Journal of Chemical Physics·Joost VandeVondele, Jürg Hutter
Oct 29, 2008·The Journal of Physical Chemistry. a·Thomas Sommerfeld
Sep 28, 2010·Physical Review Letters·Ondrej MarsalekPavel Jungwirth
Feb 25, 2011·The Journal of Physical Chemistry. a·Andreas Meyer, Maurice van Gastel
May 21, 2011·The Journal of Physical Chemistry. a·Robert N BarnettUzi Landman
Sep 8, 2011·The Journal of Chemical Physics·Letif MonesLászló Turi
Jun 30, 2012·Chemical Reviews·Ryan M Young, Daniel M Neumark
Dec 11, 2014·Annual Review of Physical Chemistry·Peter Vöhringer
Aug 10, 2010·Journal of Chemical Theory and Computation·Manuel GuidonJoost VandeVondele
Feb 18, 2016·The Journal of Physical Chemistry. B·Vitaly V Chaban, Oleg V Prezhdo
Nov 3, 2016·The Journal of Chemical Physics·Gábor PohlLászló Turi
Nov 10, 2018·Physical Chemistry Chemical Physics : PCCP·Letif MonesLászló Turi
Nov 30, 2019·The Journal of Chemical Physics·Bence Baranyi, László Turi

❮ Previous
Next ❯

Software Mentioned

Gaussian
CP2K
BHandHLYP
MOLOPT
GaussView
Gaussian09

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.

© 2021 Meta ULC. All rights reserved