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Diri, Kadir (2007) THEORETICAL STUDIES OF DIPOLE-BOUND ANIONS AND SMALL WATER CLUSTERS. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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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, carbonate, and sulfite containing molecules. The results are compared against experimental data obtained from Rydberg electron transfer, photoelectron spectroscopy, 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, while still allowing for accurate quantum mechanical calculations. Anionic water clusters on the other hand, are valuable species in the study of electron capture, solvation, and transfer, which are important chemical and biological processes. Here, we focus mainly on the energetic and spectroscopic features of water clusters. Namely, we consider the effects of anharmonicity and high-level electron correlation to the vibrational frequencies and to the binding energies of the (H2O)n, n = 2-6 neutral clusters. We also attempt to assign the vibrational spectrum of the (H2O)7-Arm cluster, which shows unusual complexity and Ar solvation dependence, when compared with smaller clusters.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Diri, Kadirkad246@pitt.eduKAD246
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth D.ken@visual1.chem.pitt.eduJORDAN
Committee MemberEarl, David J.dearl@pitt.eduDEARL
Committee MemberKim, Hyung
Committee MemberSiska, Peter E.pes@pitt.eduPES
Date: 20 September 2007
Date Type: Completion
Defense Date: 26 June 2007
Approval Date: 20 September 2007
Submission Date: 28 June 2007
Access Restriction: 5 year -- Restrict access to University of Pittsburgh for a period of 5 years.
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: dipole-bound anions; water clusters
Other ID:, etd-06282007-130843
Date Deposited: 10 Nov 2011 19:48
Last Modified: 15 Nov 2016 13:45


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