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Quantum Drude oscillator model for describing the interaction of excess electrons with water clusters: An application to (H 2O) 13

Sommerfeld, T and Jordan, KD (2005) Quantum Drude oscillator model for describing the interaction of excess electrons with water clusters: An application to (H 2O) 13. Journal of Physical Chemistry A, 109 (50). 11531 - 11538. ISSN 1089-5639

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Abstract

Cluster anions for which the excess electron occupies an extended nonvalence orbital can be described by use of a model Hamiltonian employing quantum Drude oscillators to represent the polarizable charge distributions of the monomers. In this work, a Drude model for water cluster anions is described and used to investigate the (H 2O) 13- cluster. Several low-energy isomers are characterized, and the finite-temperature properties of the cluster are investigated by means of parallel tempering Monte Carlo simulations. Two structural motifs, one with double-acceptor water monomers and the other with four-membered rings of double-acceptor single-donor monomers with four free OH groups pointed in the same direction, are found to lead to large (≳ eV) electron binding energies. The distributions of the computed vertical detachment energies qualitatively reproduce the experimentally measured photoelectron spectrum, and our simulations indicate that both of the main peaks in the measured pectrum derive from several isomers. © 2005 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Sommerfeld, T
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, or Units > Center for Molecular and Materials Simulations
Date: 22 December 2005
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 109
Number: 50
Page Range: 11531 - 11538
DOI or Unique Handle: 10.1021/jp053768k
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 16354045
Date Deposited: 29 Oct 2012 21:24
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16072

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