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Title
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Weizsacker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterising some 30 homonuclear diatomic molecules at equilibrium and insight into Teller's theorem in Thomas-Fermi statistical theory
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Author
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Abstract
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| A natural orbital functional theory for non-relativistic quantum chemistry due to one of us [MP] is here utilised to calculate the von Weizsacker inhomogeneity kinetic energy at the equilibrium bond length (R-e) for some 30 homonuclear diatomic molecules. T-w/N-2, where N is the total number of electrons in the molecule considered, behaves remarkably simply and tends to a value very near to 1/2 for the Ge-2 molecule when N=64. This is in spite of the irregular variation of R-e with N, which is inputted here from the experiment. It is then proposed that the dissociation energy D-e should be a functional of T-w to be sought. A start is made via the > power law proposed earlier by one of us [NHM]. |
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Language
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English
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Source (journal)
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Physics and chemistry of liquids. - London
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Publication
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London
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2014
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ISSN
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0031-9104
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DOI
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10.1080/00319104.2014.937865
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Volume/pages
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52
:6
(2014)
, p. 804-814
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ISI
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000342843700011
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Full text (Publisher's DOI)
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