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Cluster calculation...
Cluster calculations of the H2O/Pt(111) system
- Article/chapterEnglish1983
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2004-10-19
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Wiley,1983
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LIBRIS-ID:oai:DiVA.org:ltu-6361
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https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-6361URI
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https://doi.org/10.1002/qua.560230413DOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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Upprättat; 1983; 20080612 (ysko)
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The electronic interaction between water and a Pt(111) surface as evaluated for different Ptx(H2O)y clusters is discussed. Hartree-Fock-Slater (HFS) one-electron ground state energies, ionization potentials, partial densities of states, and Mulliken occupation numbers are related to bonding shifts, as well as initial and final state screening for different orientations of the molecule. The formation of Pt--H2O bonds are sensitive to the orientation since surface oriented H atoms bridge the spatial separation between O 2p and Pt 5d orbitals and thus increase the intermixing of metal and adsorbate orbitals. The dipole moment and the net charge of the H2O molecule is also discussed. Finally, approximations of the metal-H2O potential for use in statistical models of the liquid-metal interface are suggested.
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In:International Journal of Quantum Chemistry: Wiley23:4, s. 1231-12380020-76081097-461X
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