Weizsäcker 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

A natural orbital functional theory for non-relativistic quantum chemistry due to one of us [MP] is here utilised to calculate the von Weizsäcker 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 e...

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Bibliographic Details
Published in:Physics and chemistry of liquids 2014-11, Vol.52 (6), p.804-814
Main Authors: Piris, M., March, N.H.
Format: Article
Language:English
Subjects:
natural orbital functional theory
Teller's theorem
Thomas-Fermi statistical theory
Weizsäcker kinetic energy
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Summary:A natural orbital functional theory for non-relativistic quantum chemistry due to one of us [MP] is here utilised to calculate the von Weizsäcker 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].
ISSN:0031-9104
1029-0451
DOI:10.1080/00319104.2014.937865