Calculations of small transition metal molecules relating to catalysis

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Year dc:date

2011

Author dc:creator

• Guse, Michael Paul

Contributors dc:contributor

• Kunz, A.B.

• small transition metal molecules
• catalysis
• Hartree-Fock
• ground state properties
• potential energy

Statement dc:rights

• 1976 Michael Paul Guse

Language dc:language

en

Identifier

3033951

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/25664