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Model potential approaches for describing the interaction of excess electrons with water clusters: Incorporation of long-range correlation effects

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

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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.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Sommerfeld, T
DeFusco, A
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, or Units > Center for Molecular and Materials Simulations
Date: 6 November 2008
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 112
Number: 44
Page Range: 11021 - 11035
DOI or Unique Handle: 10.1021/jp806077h
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
MeSH Headings: Computer Simulation; Electrons; Models, Chemical; Models, Molecular; Molecular Structure; Quantum Theory; Static Electricity; Thermodynamics; Water--chemistry
PubMed ID: 18959395
Date Deposited: 07 Nov 2012 19:25
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16150

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