eprintid: 16150
rev_number: 17
userid: 1291
dir: disk0/00/01/61/50
datestamp: 2012-11-07 19:25:35
lastmod: 2019-02-02 15:56:07
status_changed: 2012-11-07 19:25:35
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Sommerfeld, T
creators_name: DeFusco, A
creators_name: Jordan, KD
creators_email: 
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: 
creators_id: JORDAN
title: Model potential approaches for describing the interaction of excess electrons with water clusters: Incorporation of long-range correlation effects
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: In this work we focus on the binding of excess electrons to water clusters, a problem for which dispersion interactions, which originate from long-range correlation effects, are especially important. Two different model potential approaches, one using quantum Drude oscillators and the other using polarization potentials, are investigated for describing the long-range correlation effects between the weakly bound excess electron and the more tightly bound electrons of the monomers. We show that these two approaches are related in that the polarization potential models can be derived from the quantum Drude model approach by use of an adiabatic separation between the excess electron and the Drude oscillators. The model potential approaches are applied to clusters containing up to 45 water monomers. Where possible, comparison is made with the results of ab initio electronic structure calculations. Overall, the polarization potential approach is found to give electron binding energies in good agreement with those from the Drude model and ab initio calculations, with the greatest discrepancies being found for "cavity-bound" anion states. © 2008 American Chemical Society.
date: 2008-11-06
date_type: published
publication: Journal of Physical Chemistry A
volume: 112
number: 44
pagerange: 11021 - 11035
refereed: TRUE
issn: 1089-5639
centers: cen_other_molecularmatsim
id_number: 10.1021/jp806077h
pmid: 18959395
mesh_headings: Computer Simulation
mesh_headings: Electrons
mesh_headings: Models, Chemical
mesh_headings: Models, Molecular
mesh_headings: Molecular Structure
mesh_headings: Quantum Theory
mesh_headings: Static Electricity
mesh_headings: Thermodynamics
mesh_headings: Water--chemistry
chemical_names: Water
citation:   Sommerfeld, T and DeFusco, A and Jordan, KD  (2008) Model potential approaches for describing the interaction of excess electrons with water clusters: Incorporation of long-range correlation effects.  Journal of Physical Chemistry A, 112 (44).  11021 - 11035.  ISSN 1089-5639     
document_url: http://d-scholarship-dev.library.pitt.edu/16150/1/licence.txt