?url_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rft.relation=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F8559%2F&rft.title=Parallel+Tempering+Monte+Carlo+Simulations+of+(H2O)6-&rft.creator=Gardner%2C+Suzanne+Denise&rft.description=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%2C+denoted+DPP%2C+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%2FDPP+model+is+used+to+carry+out+parallel+tempering+Monte+Carlo+simulations+of+(H2O)6-.&rft.date=2006-09-28&rft.type=University+of+Pittsburgh+ETD&rft.type=PeerReviewed&rft.format=application%2Fpdf&rft.language=en&rft.identifier=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F8559%2F1%2Fgardnersd_etdPitt2006.pdf&rft.identifier=++Gardner%2C+Suzanne+Denise++(2006)+Parallel+Tempering+Monte+Carlo+Simulations+of+(H2O)6-.++Master's+Thesis%2C+University+of+Pittsburgh.++++(Unpublished)++