eprintid: 8559
rev_number: 4
userid: 6
dir: disk0/00/00/85/59
datestamp: 2011-11-10 19:53:24
lastmod: 2016-11-15 13:46:44
status_changed: 2011-11-10 19:53:24
type: thesis_degree
metadata_visibility: show
contact_email: sdg6@pitt.edu
item_issues_count: 0
eprint_status: archive
creators_name: Gardner, Suzanne Denise
creators_email: sdg6@pitt.edu
creators_id: SDG6
title: Parallel Tempering Monte Carlo Simulations of (H2O)6-
ispublished: unpub
divisions: sch_as_chemistry
full_text_status: public
keywords: excess electron; monte carlo; parallel tempering; water model
abstract: We present a new model for characterizing the interactions of excess electrons with (H2O)n- clusters. This model combines a modified Thole-type water model with distributed point polarizable, denoted DPP, with quantum Drude oscillators for treating polarization and dispersion interactions between the excess electron and the water molecules. It is demonstrated by examining several small water clusters that this model closely reproduces the relative energies of different isomers of the anions as well as the electron binding energies from ab initio MP2 calculations. The Drude/DPP model is used to carry out parallel tempering Monte Carlo simulations of (H2O)6-.
date: 2006-09-28
date_type: completed
institution: University of Pittsburgh
refereed: TRUE
etdcommittee_type: committee_chair
etdcommittee_type: committee_member
etdcommittee_type: committee_member
etdcommittee_name: Jordan, Kenneth D
etdcommittee_name: Petek, Hrvoje
etdcommittee_name: Siska, Peter
etdcommittee_email: jordan@pitt.edu
etdcommittee_email: petek@pitt.edu
etdcommittee_email: pes@pitt.edu
etdcommittee_id: JORDAN
etdcommittee_id: PETEK
etdcommittee_id: PES
etd_defense_date: 2006-07-21
etd_approval_date: 2006-09-28
etd_submission_date: 2006-07-24
etd_access_restriction: immediate
etd_patent_pending: FALSE
assigned_doi: doi:10.5195/pitt.etd.2011.8559
thesis_type: thesis
degree: MS
committee: Kenneth D. Jordan (jordan@pitt.edu) - Committee Chair
committee: Hrvoje Petek (petek@pitt.edu) - Committee Member
committee: Peter Siska (pes@pitt.edu) - Committee Member
etdurn: etd-07242006-080946
other_id: http://etd.library.pitt.edu/ETD/available/etd-07242006-080946/
other_id: etd-07242006-080946
citation:   Gardner, Suzanne Denise  (2006) Parallel Tempering Monte Carlo Simulations of (H2O)6-.  Master's Thesis, University of Pittsburgh.    (Unpublished)  
document_url: http://d-scholarship-dev.library.pitt.edu/8559/1/gardnersd_etdPitt2006.pdf