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Many body interactions of neutral and charged hydrogen bonded clusters

DeFusco, Albert Angelo (2008) Many body interactions of neutral and charged hydrogen bonded clusters. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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Water clusters play a pivotal role in many chemical and biological processes. Understanding the molecular-level interactions between water molecules will greatly improve our understanding of these processes. Using high-level ab initio methods, a new classical force field model for water that accurately describes intermolecular interactions has been developed. This force field has been implemented as part of our Drude Model approach to study excess electron interactions with water clusters. The resulting potentials provide a description of neutral and anionic water clusters close to that obtained by much more computationally demanding high-level ab initio electronic structure calculations.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
DeFusco, Albert
Date: 29 October 2008
Date Type: Completion
Defense Date: 11 June 2008
Approval Date: 29 October 2008
Submission Date: 14 July 2008
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: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: electron attachment; excess electron; water cluster anions; water clusters; water model
Other ID:, etd-07142008-121747
Date Deposited: 10 Nov 2011 19:51
Last Modified: 15 Nov 2016 13:45


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