Gardner, Suzanne Denise
(2006)
Parallel Tempering Monte Carlo Simulations of (H2O)6-.
Master's Thesis, University of Pittsburgh.
(Unpublished)
Abstract
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-.
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Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
| Creators | Email | Pitt Username | ORCID  |
|---|
| Gardner, Suzanne Denise | sdg6@pitt.edu | SDG6 | |
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| ETD Committee: |
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| 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: |
http://etd.library.pitt.edu/ETD/available/etd-07242006-080946/, etd-07242006-080946 |
| Date Deposited: |
10 Nov 2011 19:53 |
| Last Modified: |
15 Nov 2016 13:46 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/8559 |
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