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- W338865175 abstract "Within the framework of the cluster approximation, using covalent and ionic models of Lewis acid sites of aluminumoxide, their electronic structure, as well as that of complexes of nitrogen and carbon monoxide molecules with them, was calculated. It was shown that the Lewis acid sites, representing a truncated tetrahedron, exhibit stronger electron-acceptor properties than the corresponding sites in the form of a truncated octahedron. For both molecules, the linear form of adsorption is energetically more profitable than the T-shaped form. The results obtained by the nonempirical SCF MO LCAO method in the STO-3GF basis and by semiempirical methods in CNDO/2 and INDO approximatations, are qualitatively the same." @default.
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- W338865175 date "1986-11-01" @default.
- W338865175 modified "2023-09-24" @default.
- W338865175 title "Quantum-chemical investigation of the interaction of nitrogen and carbon monoxide molecules with the Lewis acid sites of aluminium oxide" @default.
- W338865175 hasPublicationYear "1986" @default.
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