?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%2F8099%2F&rft.title=Development+of+a+Flexible+Polarizable+Water+Model&rft.creator=Ding%2C+Jing&rft.description=A+flexible+polarizable+water+model%2C+DPP2-F%2C+has+been+developed+and+its+applications+to+vibrational+analysis+of+water+clusters+are+discussed+in+this+dissertation.+The+total+potential+energy+function%2C+including+intramolecular+distortion%2C+point-charge+electrostatic%2C+charge+penetration%2C+polarization%2C+charge+transfer%2C+dispersion+and+exchange-repulsion+contributions%2C+has+been+evaluated+term-by-term+with+the+aid+of+energy+decomposition+approach+of+the+Symmetry+Adapted+Perturbation+Theory+(SAPT).+Detailed+error+analyses+on+all+potential+energy+terms+are+carried+out+to+interpret+how+the+different+energy+terms+balance+within+the+model.+The+new+parameterization+scheme+improves+the+water+molecular+polarizability+surface+and+leads+to+an+increased+dipole+derivative+of+the+hydrogen-bonded+OH+stretch.+The+DPP2-F+model+successfully+predicts+the+vibrational+frequency+redshift+that+happens+to+the+hydrogen-bonded+OH+vibration%2C+and+the+appreciation+of+the+vibrational+intensity.+The+magnitudes+of+these+features%2C+however%2C+are+severely+underestimated+by+the+DPP2-F+model.+Also+included+are+brief+introductions+to+several+other+projects+undertaken+during+my+graduate+study%3A+the+ab+initio+molecular+dynamics+study+on+(H5O2)%2B%2C+the+reparameterization+of+excess+electron-water+interaction+potential%2C+the+transition+state+of+(NO2%E2%88%99H2O)%CC%84%2C+the+calculation+of+vibrational+spectra+of+(H2O)n%CC%84+and+%5BCH3NO2%E2%88%99(H2O)6%5D%CC%84+.&rft.date=2011-09-25&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%2F8099%2F1%2FJingDingPhD2011Dissertation.pdf&rft.identifier=++Ding%2C+Jing++(2011)+Development+of+a+Flexible+Polarizable+Water+Model.++Doctoral+Dissertation%2C+University+of+Pittsburgh.++++(Unpublished)++