Choi, Tae Hoon
(2010)
STUDIES OF POTENTIAL ENERGY SURFACESOF NEUTRAL, PROTONATED, NEGATIVELYCHARGED WATER CLUSTERS.
Doctoral Dissertation, University of Pittsburgh.
(Unpublished)
Abstract
Analytical gradients of the OEPM-GTO (one electron polarizable model - Gaussian-typeorbital) and OEPM-DVR (discrete variable representation) methods have been implemented,and used in combination with the basin-hopping Monte Carlo, doubly-nudged elastic bandand eigenvector-following methods to characterize small (H2O)−n clusters. The self-consistentchargedensity-functional tight-binding (SCC-DFTB) electronic structure method has beenused in conjunction with the basin hopping Monte Carlo method to optimize low-lyingminima of (H2O)8, H+(H2O)21, and H+(H2O)22. In addition, parallel-tempering Monte Carlosimulations were used to characterize the finite temperature behavior of the (H2O)8 cluster.
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Item Type: |
University of Pittsburgh ETD
|
Status: |
Unpublished |
Creators/Authors: |
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ETD Committee: |
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Date: |
17 June 2010 |
Date Type: |
Completion |
Defense Date: |
18 February 2010 |
Approval Date: |
17 June 2010 |
Submission Date: |
26 February 2010 |
Access Restriction: |
5 year -- Restrict access to University of Pittsburgh for a period of 5 years. |
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: |
Analytical gradients; OEPM (one electron polarization model); OEPM-DVR; potential energy surface; SCC-DFTB; water cluster |
Other ID: |
http://etd.library.pitt.edu/ETD/available/etd-02262010-005559/, etd-02262010-005559 |
Date Deposited: |
10 Nov 2011 19:31 |
Last Modified: |
15 Nov 2016 13:36 |
URI: |
http://d-scholarship.pitt.edu/id/eprint/6410 |
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