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

Parallel Tempering Monte Carlo Simulations of (H2O)6-

Gardner, Suzanne Denise (2006) Parallel Tempering Monte Carlo Simulations of (H2O)6-. Master's Thesis, University of Pittsburgh. (Unpublished)

Primary Text

Download (597kB) | Preview


We present a new model for characterizing the interactions of excess electrons with (H2O)n- clusters. This model combines a modified Thole-type water model with distributed point polarizable, denoted DPP, with quantum Drude oscillators for treating polarization and dispersion interactions between the excess electron and the water molecules. It is demonstrated by examining several small water clusters that this model closely reproduces the relative energies of different isomers of the anions as well as the electron binding energies from ab initio MP2 calculations. The Drude/DPP model is used to carry out parallel tempering Monte Carlo simulations of (H2O)6-.


Social Networking:
Share |


Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Gardner, Suzanne Denisesdg6@pitt.eduSDG6
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth Djordan@pitt.eduJORDAN
Committee MemberPetek, Hrvojepetek@pitt.eduPETEK
Committee MemberSiska, Peterpes@pitt.eduPES
Date: 28 September 2006
Date Type: Completion
Defense Date: 21 July 2006
Approval Date: 28 September 2006
Submission Date: 24 July 2006
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: excess electron; monte carlo; parallel tempering; water model
Other ID:, etd-07242006-080946
Date Deposited: 10 Nov 2011 19:53
Last Modified: 15 Nov 2016 13:46


Monthly Views for the past 3 years

Plum Analytics

Actions (login required)

View Item View Item