TY  - UNPB
ID  - pittir22666
UR  - http://d-scholarship-dev.library.pitt.edu/22666/
A1  - Voora, Vamsee
Y1  - 2014/09/25/
N2  - 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.
KW  - Nonvalence correlation-bound anions
Equation-of-motion coupled-cluster
Green's functions
Superatom states
Fullerenes
Image-potential states
TI  - Theoretical Studies of Nonvalence Correlation-Bound Anion States
EP  - 133
AV  - public
ER  -