Bonding in Transition Metal Compounds

Author: Mortola, Albert Patrick

Year: 1972

Degree: Dissertation (Ph.D.)

Advisors: Goddard, William A., III; Gray, Harry B.

Committee Member: Unknown, Unknown

Option: Chemistry

DOI: 10.7907/FJ5R-XJ04

Abstract

The values of the Hartree-Fock (HF) and Generalized Valence Bond (GVB) Theories of molecular structure are considered by theoretical investigations of the MnO_4^-, TiO, TiCO, and TiCO^+ molecules. Results of these calculations are used in determining the nature of the bonding in these compounds. From the ideas generated, extensions are made to other oxygen and carbonyl transition metal compounds. The conclusion is reached that GVB theory provides more information but is limited to small model compounds. In larger, real compounds, HF theory must be used.

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