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Theoretical Studies of Nonvalence Correlation-Bound Anion States

Voora, Vamsee (2014) Theoretical Studies of Nonvalence Correlation-Bound Anion States. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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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.

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Details

Item Type: University of Pittsburgh ETD
Status: Unpublished
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Voora, Vamseevkv3@pitt.eduVKV3
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth D.jordan@pitt.eduJORDAN
Committee MemberWaldeck, David H.dave@pitt.eduDAVE
Committee MemberGarrett-Roe, Seansgr@pitt.eduSGR
Committee MemberKeith, John A.jakeith@pitt.eduJAKEITH
Date: 25 September 2014
Date Type: Publication
Defense Date: 20 June 2014
Approval Date: 25 September 2014
Submission Date: 14 August 2014
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 133
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: Nonvalence correlation-bound anions Equation-of-motion coupled-cluster Green's functions Superatom states Fullerenes Image-potential states
Date Deposited: 25 Sep 2014 17:43
Last Modified: 15 Nov 2016 14:23
URI: http://d-scholarship.pitt.edu/id/eprint/22666

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