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Development of a Flexible Polarizable Water Model

Ding, Jing (2011) Development of a Flexible Polarizable Water Model. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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A flexible polarizable water model, DPP2-F, has been developed and its applications to vibrational analysis of water clusters are discussed in this dissertation. The total potential energy function, including intramolecular distortion, point-charge electrostatic, charge penetration, polarization, charge transfer, dispersion and exchange-repulsion contributions, has been evaluated term-by-term with the aid of energy decomposition approach of the Symmetry Adapted Perturbation Theory (SAPT). Detailed error analyses on all potential energy terms are carried out to interpret how the different energy terms balance within the model. The new parameterization scheme improves the water molecular polarizability surface and leads to an increased dipole derivative of the hydrogen-bonded OH stretch. The DPP2-F model successfully predicts the vibrational frequency redshift that happens to the hydrogen-bonded OH vibration, and the appreciation of the vibrational intensity. The magnitudes of these features, however, are severely underestimated by the DPP2-F model. Also included are brief introductions to several other projects undertaken during my graduate study: the ab initio molecular dynamics study on (H5O2)+, the reparameterization of excess electron-water interaction potential, the transition state of (NO2∙H2O)̄, the calculation of vibrational spectra of (H2O)n̄ and [CH3NO2∙(H2O)6]̄ .


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Ding, Jingjid9@pitt.eduJID9
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth Djordan@pitt.eduJORDAN
Committee MemberHutchison, Geoffreygeoffh@pitt.eduGEOFFH
Committee MemberCoalson, Robcoalson@pitt.eduCOALSON
Committee MemberAl-Saidi, Wissam A.alsaidi@pitt.eduALSAIDI
Date: 25 September 2011
Date Type: Completion
Defense Date: 3 June 2011
Approval Date: 25 September 2011
Submission Date: 13 June 2011
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: computational vibrational spectrascopy; flexible water model; force field; water cluster
Other ID:, etd-06132011-101610
Date Deposited: 10 Nov 2011 19:47
Last Modified: 15 Nov 2016 13:44


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