The role of electron density and potential at the bond midpoint in homonuclear diatomic binding
1990; Elsevier BV; Volume: 209; Issue: 3-4 Linguagem: Inglês
10.1016/0166-1280(90)80094-5
ISSN1872-7999
AutoresN. H. March, P. M. Kozlowski, F. Perrot,
Tópico(s)High-pressure geophysics and materials
ResumoMotivated by a recent study of molecular binding in cold dense plasmas, a density-gradient expansion of the single-particle kinetic energy is utilized to express the chemical potential of homonuclear diatomic molecules at equilibrium separation in terms of electron density and potential at the midpoint of the chemical bond. By utilizing known approximate relations between molecular-energy terms at equilibrium, it is argued that one can characterize D/N2 by the same quantities at the bond midpoint, D being the dissociation energy and N the total number of electrons in the molecule.
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