Calculations of small transition metal molecules relating to catalysis
Guse, Michael Paul
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https://hdl.handle.net/2142/25664
Description
Title
Calculations of small transition metal molecules relating to catalysis
Author(s)
Guse, Michael Paul
Issue Date
1976
Doctoral Committee Chair(s)
Kunz, A.B.
Department of Study
Physics
Discipline
Physics
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
small transition metal molecules
catalysis
Hartree-Fock
ground state properties
potential energy
Language
en
Abstract
Hartree-Fock calculations were performed for some first long period transition metal molecules including ScH, MnH, NiH, CuH, NiH2, and CuH2. Both ground state properties and potential energy curves were obtained. It was found that the transition metal 3d-orbitals do not participate significantly in the bonding of these molecules. Rather, the bonds involve mainly the 4s and 4sp hybrid orbitals. The diatomic hydride molecules were found to have a radical state with a highly reactive singly occupied non-bonding orbital for either the ground state or a low lying excited state. This state is important for the binding of a second hydrogen. The relation of these and other properties of transition metals to chemisorption and catalysis is considered in detail.
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