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A DRUDE MODEL APPROACH TO DISPERSION INTERACTIONS IN DIPOLE-BOUND ANIONS

Wang, Feng (2003) A DRUDE MODEL APPROACH TO DISPERSION INTERACTIONS IN DIPOLE-BOUND ANIONS. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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Abstract

The problem of the binding of an excess electron to polar molecules and their clusters with sufficient attractive electrostatic potential has long fascinated researchers. Although excess electrons bound to such attractive potential tend to be very extended spatially and to have little spatial overlap with the valence electrons of the neutral molecules, inclusion of electron correlation effects is essential for quantitatively describing the electron binding. The major electron correlation contribution may be viewed as a dispersion interaction between the excess electron and the electrons of the molecule or cluster. Intrigued by the success of classical Drude model treatment of neutral atoms or molecules, a new one-electron model based on Drude oscillator was introduced, and its application on HCN-, (HCN)2-, HNC-, (HNC)2- and (H2O)n- was studied. The newly developed water potential is used in carrying out parallel-tempering Monte-Carlo simulations of the (H2O)6- cluster.

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Details

Item Type: University of Pittsburgh ETD
Status: Unpublished
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Wang, Fengseymour@theory.chem.pitt.edu
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth Djordan@a.psc.edu
Committee MemberMadura, Jeffry Dmadura@duq.edu
Committee MemberSiska, Peter Epes@vms.cis.pitt.edu
Committee MemberCoalson, Rob Drob@ringo.chem.pitt.eduCOALSON
Date: 25 September 2003
Date Type: Completion
Defense Date: 15 April 2003
Approval Date: 25 September 2003
Submission Date: 15 April 2003
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: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: Dipole-bound Anions; Dispersion; Drude Model
Other ID: http://etd.library.pitt.edu:80/ETD/available/etd-04152003-173734/, etd-04152003-173734
Date Deposited: 10 Nov 2011 19:37
Last Modified: 15 Nov 2016 13:40
URI: http://d-scholarship.pitt.edu/id/eprint/7175

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