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STUDIES OF POTENTIAL ENERGY SURFACESOF NEUTRAL, PROTONATED, NEGATIVELYCHARGED WATER CLUSTERS.

Choi, Tae Hoon (2010) STUDIES OF POTENTIAL ENERGY SURFACESOF NEUTRAL, PROTONATED, NEGATIVELYCHARGED WATER CLUSTERS. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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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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Details

Item Type: University of Pittsburgh ETD
Status: Unpublished
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Choi, Tae Hooncthoon5@gmail.com
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth D.jordan@pitt.eduJORDAN
Committee MemberEarl, David J.dearl@pitt.eduDEARL
Committee MemberHutchison, Geoffreygeoffh@pitt.eduGEOFFH
Committee MemberMadura, Jeffryjdmadura@me.com
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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