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Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis

by Sears, John Steven

Abstract (Summary)
From a theoretical standpoint, the accurate description of potential energy surfaces for bond breaking and the equilibrium structures of metal-ligand catalysts are distinctly similar problems. Near degeneracies of the bonding and anti-bonding orbitals for the case of bond breaking and of the partially-filled d-orbitals for the case of metal-ligand catalyst systems lead to strong non-dynamical correlation effects. Standard methods of electronic structure theory, as a consequence of the single-reference approximation, are incapable of accurately describing the electronic structure of these seemingly different theoretical problems. The work within highlights the application of multi-reference methods, methods capable of accurately treating these near-degeneracies, for describing the bond-breaking potentials in several small molecular systems and the equilibrium structures of metal-salen catalysts. The central theme of this work is the ability of small, compact reference functions for accurately describing the strong non-dynamical correlation effects in these systems.
Bibliographical Information:

Advisor:Peter J. Ludovice; Thomas Orlando; Mostafa El-Sayed; Jean-Luc Bredas; C. David Sherrill

School:Georgia Institute of Technology

School Location:USA - Georgia

Source Type:Master's Thesis

Keywords:chemistry and biochemistry

ISBN:

Date of Publication:11/14/2007

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