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Kunz, A.B. Guse, Michael Paul 2011-07-05T19:15:29Z 2011-07-05T19:15:29Z 10000-01-01 1976 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. Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-07-05T19:15:29Z No. of bitstreams: 1 1976_guse.pdf: 4024725 bytes, checksum: 0dfe7bbd602eaebd1938860bce325b5f (MD5) Made available in DSpace on 2011-07-05T19:15:29Z (GMT). No. of bitstreams: 1 1976_guse.pdf: 4024725 bytes, checksum: 0dfe7bbd602eaebd1938860bce325b5f (MD5) Previous issue date: 1976 Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-07-05T19:15:29Z Item is restricted indefinitely. Restriction data tranferred 2014-07-01T11:32:42-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis Thesis U of I Only 3033951 http://hdl.handle.net/2142/25664 en 1976 Michael Paul Guse small transition metal molecules catalysis Hartree-Fock ground state properties potential energy Calculations of small transition metal molecules relating to catalysis Dissertation / Thesis text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.