Title
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 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
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
52(2014) :6 , p. 804-814
ISSN
0031-9104
ISI
000342843700011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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