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