Theoretical analysis of the electronic s
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Vladimir Shapovalov; Yan Wang; Thanh N. Truong
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Article
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2003
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Elsevier Science
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English
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We present analysis of the molecular orbitals of an isolated water molecule physisorbed on the rutile TiO 2 (1 1 0) surface and MgO (1 0 0) surface. On the TiO 2 surface the 3a 1 and 1b 1 orbitals split due to the interactions with the surface atoms. This resembles the features of the experimental e