eprintid: 7175
rev_number: 4
userid: 6
dir: disk0/00/00/71/75
datestamp: 2011-11-10 19:37:24
lastmod: 2016-11-15 13:40:21
status_changed: 2011-11-10 19:37:24
type: thesis_degree
metadata_visibility: show
contact_email: seymour@theory.chem.pitt.edu
item_issues_id: similar_title_16221
item_issues_type: similar_title
item_issues_description: Similar title to
Wang, F and Jordan, KD
(2001)
A Drude-model approach to dispersion interactions in dipole-bound anions.
Journal of Chemical Physics, 114 (24).
10717 - 10724.
ISSN 0021-9606
item_issues_timestamp: 2012-11-01 06:06:03
item_issues_status: discovered
item_issues_count: 1
eprint_status: archive
creators_name: Wang, Feng
creators_email: seymour@theory.chem.pitt.edu
title: A DRUDE MODEL APPROACH TO DISPERSION INTERACTIONS IN DIPOLE-BOUND ANIONS
ispublished: unpub
divisions: sch_as_chemistry
full_text_status: public
keywords: Dipole-bound Anions; Dispersion; Drude Model
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.
date: 2003-09-25
date_type: completed
institution: University of Pittsburgh
refereed: TRUE
etdcommittee_type: committee_chair
etdcommittee_type: committee_member
etdcommittee_type: committee_member
etdcommittee_type: committee_member
etdcommittee_name: Jordan, Kenneth D
etdcommittee_name: Madura, Jeffry D
etdcommittee_name: Siska, Peter E
etdcommittee_name: Coalson, Rob D
etdcommittee_email: jordan@a.psc.edu
etdcommittee_email: madura@duq.edu
etdcommittee_email: pes@vms.cis.pitt.edu
etdcommittee_email: rob@ringo.chem.pitt.edu
etdcommittee_id:
etdcommittee_id:
etdcommittee_id:
etdcommittee_id: COALSON
etd_defense_date: 2003-04-15
etd_approval_date: 2003-09-25
etd_submission_date: 2003-04-15
etd_access_restriction: immediate
etd_patent_pending: FALSE
assigned_doi: doi:10.5195/pitt.etd.2011.7175
thesis_type: dissertation
degree: PhD
committee: Kenneth D. Jordan (jordan@a.psc.edu) - Committee Chair
committee: Jeffry D. Madura (madura@duq.edu) - Committee Member
committee: Peter E. Siska (pes@vms.cis.pitt.edu) - Committee Member
committee: Rob D. Coalson (rob@ringo.chem.pitt.edu) - Committee Member
etdurn: etd-04152003-173734
other_id: http://etd.library.pitt.edu:80/ETD/available/etd-04152003-173734/
other_id: etd-04152003-173734
citation: Wang, Feng (2003) A DRUDE MODEL APPROACH TO DISPERSION INTERACTIONS IN DIPOLE-BOUND ANIONS. Doctoral Dissertation, University of Pittsburgh. (Unpublished)
document_url: http://d-scholarship-dev.library.pitt.edu/7175/1/fengwangetd2003.pdf