?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%2F8213%2F&rft.title=THEORETICAL+STUDIES+OF+DIPOLE-BOUND+ANIONS+AND+SMALL+WATER+CLUSTERS&rft.creator=Diri%2C+Kadir&rft.description=Part+I+of+this+work+deals+with+dipole-bound+anions+of+moderately+and+highly+polar+molecules.+High+level+electronic+structure+calculations+are+performed+on+nitrile%2C+carbonate%2C+and+sulfite+containing+molecules.+The+results+are+compared+against+experimental+data+obtained+from+Rydberg+electron+transfer%2C+photoelectron+spectroscopy%2C+and+field+detachment+studies.+Explanations+to+the+unusual+trends+in+the+electron+binding+energies+of+the+series+of+nitrile+containing+molecules+are+suggested.+Calculation+results+also+help+in+suggesting+an+explanation+to+the+interesting+dissociative+electron+attachment+observed+in+ethylene+sulfite.+Part+II+of+the+thesis+is+devoted+to+theoretical+studies+of+neutral+and+anionic+water+clusters.+Neutral+water+clusters+are+important+in+establishing+the+bridge+between+a+single+water+molecule+and+its+bulk+phase%2C+while+still+allowing+for+accurate+quantum+mechanical+calculations.+Anionic+water+clusters+on+the+other+hand%2C+are+valuable+species+in+the+study+of+electron+capture%2C+solvation%2C+and+transfer%2C+which+are+important+chemical+and+biological+processes.+Here%2C+we+focus+mainly+on+the+energetic+and+spectroscopic+features+of+water+clusters.+Namely%2C+we+consider+the+effects+of+anharmonicity+and+high-level+electron+correlation+to+the+vibrational+frequencies+and+to+the+binding+energies+of+the+(H2O)n%2C+n+%3D+2-6+neutral+clusters.+We+also+attempt+to+assign+the+vibrational+spectrum+of+the+(H2O)7-Arm+cluster%2C+which+shows+unusual+complexity+and+Ar+solvation+dependence%2C+when+compared+with+smaller+clusters.&rft.date=2007-09-20&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%2F8213%2F1%2Fdiri_etd2007.pdf&rft.identifier=++Diri%2C+Kadir++(2007)+THEORETICAL+STUDIES+OF+DIPOLE-BOUND+ANIONS+AND+SMALL+WATER+CLUSTERS.++Doctoral+Dissertation%2C+University+of+Pittsburgh.++++(Unpublished)++