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Modeling Water Cluster Anions

Feng, Li (2007) Modeling Water Cluster Anions. Master's Thesis, University of Pittsburgh. (Unpublished)

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A quantum Drude oscillator model was developed by our group to describe excess electrons interacting with water clusters1. This approach uses quantum Drude-oscillators to account for polarization and dispersion interactions between the excess electron and the water molecules. In the present work, the quantum Drude model£¬combined with a modified Thole-type water model with dipole point polarizability, denoted DPP, is used to investigate the (H2O)7- cluster. Several low-energy isomers were characterized, and the finite-temperature properties of the cluster was investigated by means of parallel tempering Monte Carlo simulations.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth
Committee MemberChong, Lillianltchong@pitt.eduLTCHONG
Committee MemberSiska, Peter E.pes@pitt.eduPES
Date: 14 June 2007
Date Type: Completion
Defense Date: 26 January 2007
Approval Date: 14 June 2007
Submission Date: 30 January 2007
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: Water Anions
Other ID:, etd-01302007-152159
Date Deposited: 10 Nov 2011 19:31
Last Modified: 15 Nov 2016 13:36


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