Publication
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
Author
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].
Language
English
Source (journal)
Physics and chemistry of liquids. - London
Publication
London : 2014
ISSN
0031-9104
Volume/pages
52:6(2014), p. 804-814
ISI
000342843700011
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 10.12.2014
Last edited 26.06.2017
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