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Title
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Second-order Møller-Plesset calculations of total ground-state energies of tetrahedral and octahedral molecules at equilibrium, confronted with some model-dependent scaling properties
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Author
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Abstract
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| Using second-order MøllerPlesset (MP2) optimized geometries, calculations of total energies of some 20 tetrahedral and octahedral molecules have been carried out. We have then confronted these first-principles results, which of course include a fraction of the electronic correlation energy, with some model-dependent scaling properties. In particular, one scaling relation emerging from the semiclassical ThomasFermi electron density method relates the known nuclearnuclear potential energy, Vnn, at equilibrium to the electronnuclear term, Ven, and the total kinetic energy. |
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Language
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English
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Source (journal)
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The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
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Publication
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Washington, D.C.
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2011
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ISSN
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1089-5639
[print]
1520-5215
[online]
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DOI
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10.1021/JP2043625
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Volume/pages
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115
:45
(2011)
, p. 12998-13000
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ISI
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000296685500058
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Full text (Publisher's DOI)
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