Response of observables for cold anionic water clusters to cluster thermal history

The Journal of Physical Chemistry. a
Adám MadarászLászló Turi

Abstract

We have used mixed quantum classical molecular dynamics simulations to explore the role of structural relaxation when binding an excess electron to neutral water clusters. The structural and spectral properties of the water cluster anions were investigated as a function of the size (n = 45 and 104), nominal temperature (T(nom) = 50, 100, and 150 K), and preparation method of the parent neutral clusters. In particular, we consider two different protocols for preparing the initial neutral clusters, which differ markedly in their thermal history. In the first, warm equilibrium neutral clusters are gradually quenched to increasingly lower temperature. In the second, neutral clusters are formed spontaneously at approximately 0 K and then warmed to the same target temperatures, yielding inherently metastable, nonequilibrium structures. Electron attachment to these alternative sets of clusters shows that below a critical temperature (approximately 200 K), the metastable water clusters bind a surface state excess electron significantly more strongly than the quenched, equilibrium clusters. The structural analysis indicates that these cluster anions with larger vertical detachment energies (VDEs) more frequently stabilize the electron b...Continue Reading

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Citations

Sep 9, 2011·Accounts of Chemical Research·Ondrej MarsalekPavel Jungwirth
Sep 8, 2012·Chemical Reviews·László Turi, Peter J Rossky
Mar 10, 2012·The Journal of Chemical Physics·Ryan M YoungDaniel M Neumark
Sep 8, 2011·The Journal of Chemical Physics·Letif MonesLászló Turi
Jun 2, 2014·The Journal of Chemical Physics·László Turi
Apr 9, 2013·Annual Review of Physical Chemistry·Bernd Abel
May 6, 2017·The Journal of Physical Chemistry Letters·Daniel BorgisLászló Turi
Apr 2, 2010·Physical Chemistry Chemical Physics : PCCP·Ying TangToshinori Suzuki
Apr 2, 2018·The Journal of Chemical Physics·Aslı Ünal, Uğur Bozkaya
Nov 15, 2011·Physical Chemistry Chemical Physics : PCCP·B AbelW Domcke
May 17, 2011·Angewandte Chemie·Katrin R Siefermann, Bernd Abel
Sep 28, 2010·Physical Review Letters·Ondrej MarsalekPavel Jungwirth
May 21, 2011·The Journal of Physical Chemistry. a·Robert N BarnettUzi Landman
Oct 18, 2012·The Journal of Physical Chemistry Letters·Frank UhligPavel Jungwirth
Jan 17, 2013·The Journal of Physical Chemistry Letters·Frank UhligPavel Jungwirth
Feb 19, 2016·Journal of Chemical Theory and Computation·László Turi
Dec 7, 2010·The Journal of Physical Chemistry. B·Y Indra NeelaG Narahari Sastry

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