relation: http://d-scholarship-dev.library.pitt.edu/22666/
title: Theoretical Studies of Nonvalence Correlation-Bound Anion States
creator: Voora, Vamsee
description: 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
type: University of Pittsburgh ETD
type: PeerReviewed
format: application/pdf
language: en
identifier: http://d-scholarship-dev.library.pitt.edu/22666/1/VKVoora_PhD_thesis.pdf
identifier:   Voora, Vamsee  (2014) Theoretical Studies of Nonvalence Correlation-Bound Anion States.  Doctoral Dissertation, University of Pittsburgh.    (Unpublished)