Electronic structure of binary zirconium compounds: Cluster calculations using different molecular orbital methods |
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Authors: | AL Ivanovsky VP Zhukov VA Gubanov GP Shveikin J Weber |
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Institution: | Institute of Chemistry, Ural Science Center, Academy of Sciences of the U.S.S.R, Sverdlovsk, U.S.S.R.;Department of Chemistry, University of Geneva, 1211, Geneva 4, Switzerland |
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Abstract: | Cluster calculations of the electronic structure and charge distribution in the refractory compounds ZrX(X = C, N, O) and ZrO2 have been performed using different molecular orbital methods; a semiempirical LCAO model based on the Mulliken-Wolfsberg-Helmholz approximation, and the Hartree-Fock-Slater model in both the Discrete Variational Xα and Multiple Scattering Xα versions. The main features of chemical bonding are discussed and illustrated by contour level diagrams of some bonding molecular orbitais of the valence band. Finally, the results are compared with X-ray emission and X-ray photoelectron spectra, and also with band structure calculations. |
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