Link to the University of Pittsburgh Homepage
Link to the University Library System Homepage Link to the Contact Us Form

Modeling Water Cluster Anions

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 (Unpublished)

[img]
Preview
PDF
Primary Text

Download (534kB) | Preview

Abstract

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.


Share

Citation/Export:
Social Networking:
Share |

Details

Item Type: University of Pittsburgh ETD
Status: Unpublished
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Feng, Linoirmay@gmail.com
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth D.jordan@a.psc.edu
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: http://etd.library.pitt.edu/ETD/available/etd-01302007-152159/, etd-01302007-152159
Date Deposited: 10 Nov 2011 19:31
Last Modified: 15 Nov 2016 13:36
URI: http://d-scholarship.pitt.edu/id/eprint/6317

Metrics

Monthly Views for the past 3 years

Plum Analytics


Actions (login required)

View Item View Item