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Browse Graduate Dissertations and Theses at Illinois by Subject "ab initio"
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(1982)Selfconsistent unrestricted HartreeFock calculations are presented for the adsorption of atomic oxygen onto the nickel oxide (100) surface. The perfect surface is shown to be nonreactive, but enhanced binding is found ...
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(1978)The catalytic properties of cobalt oxide (CoO) were investigated theoretically. The interactions of atomic hydrogen with small clusters of atoms, representing cobalt oxide surfaces, were calculated using the ab initio ...
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(1980)The first selfconsistent allelectron energy band calculation of cuprous chloride using ab initio HartreeFock theory with nonlocal exchange is presented. Both polarization and relaxation corrections are included, and the ...
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(1984)The local exciton spectra of some alkalihalide insulators and impurity doped lithium metal are calculated using atomic clusters to simulate the bulk solid. The calculations are ab initio and use unrestricted HartreeFock ...
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(1984)The oxidation states of Cu on the (001) MgO surface have been studied with an AbInitio cluster (Satomspluschargearray) calculation in the HartreeFock approximation, for two cases: (i) Cu above a surface oxygen, and ...
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(20120918)Highlevel ab initio, quantum chemical calculations on a number of hypervalent compounds—SFn1Cl (n=16), SCln (n=16), PFnCl (n=24)—are presented in this dissertation. The bonding in the ground and excited states of these ...
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(1986)Norm conserving pseudopotentials are implemented in the Hartree Fock formalism to study the local electronic response to XRay absorption in alkali metals and alloys. The pseudopotentials are tested in a variety of ...
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Now showing items 17 of 7