eprintid: 22666
rev_number: 30
userid: 3609
dir: disk0/00/02/26/66
datestamp: 2014-09-25 17:43:26
lastmod: 2016-11-15 14:23:05
status_changed: 2014-09-25 17:43:26
type: thesis_degree
metadata_visibility: show
contact_email: vamseeable@gmail.com
item_issues_count: 0
eprint_status: archive
creators_name: Voora, Vamsee
creators_email: vkv3@pitt.edu
creators_id: VKV3
title: Theoretical Studies of Nonvalence Correlation-Bound Anion States
ispublished: unpub
divisions: sch_as_chemistry
full_text_status: public
keywords: Nonvalence correlation-bound anions
Equation-of-motion coupled-cluster
Green's functions
Superatom states
Fullerenes
Image-potential states
abstract: Nonvalence correlation-bound anion states have been investigated using state-of-the-art ab initio methodologies as well as by model potential approaches. In nonvalence correlation-bound anion states the excess electron occupies a very extended orbital with the binding to the molecule or cluster being dominated by long-range correlation effects. Failure of conventional Hartree-Fock reference based approaches for treating these anionic states is discussed. Ab initio approaches that go beyond Hartree-Fock orbitals, such as Green's functions, and equation-of-motion methods are used to characterize nonvalence correlation-bound anion states of a variety of systems. The existence of nonvalence correlation-bounds is established for C60 and C6F6. Edge-bound nonvalence correlation-bound anionic states are also established for polycyclic aromatics. Accurate one-electron model potential approaches, parametrized using the results of ab initio calculations, are developed. The model potentials are used to study nonvalence correlation-bound anion states of large water clusters as well as "superatomic" states of fullerene systems.
date: 2014-09-25
date_type: published
pages: 133
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: Waldeck, David H.
etdcommittee_name: Garrett-Roe, Sean
etdcommittee_name: Keith, John A.
etdcommittee_email: jordan@pitt.edu
etdcommittee_email: dave@pitt.edu
etdcommittee_email: sgr@pitt.edu
etdcommittee_email: jakeith@pitt.edu
etdcommittee_id: JORDAN
etdcommittee_id: DAVE
etdcommittee_id: SGR
etdcommittee_id: JAKEITH
etd_defense_date: 2014-06-20
etd_approval_date: 2014-09-25
etd_submission_date: 2014-08-14
etd_release_date: 2014-09-25
etd_access_restriction: immediate
etd_patent_pending: FALSE
thesis_type: dissertation
degree: PhD
citation:   Voora, Vamsee  (2014) Theoretical Studies of Nonvalence Correlation-Bound Anion States.  Doctoral Dissertation, University of Pittsburgh.    (Unpublished)  
document_url: http://d-scholarship-dev.library.pitt.edu/22666/1/VKVoora_PhD_thesis.pdf