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• W1652690796 abstract "This chapter focuses on the ideas underlying the description of the ground-state properties of atoms and molecules by the electron density ρ(r) and on the electrostatic potential at the nucleus in atoms. This quantity is calculated quantitatively from Hartree–Fock densities. It then considers the correction needed beyond Hartree–Fock and this is shown to relate, rather directly, to electron correlation energy in atomic ions. Following this, a brief discussion of the chemical potential and of bond midpoint properties in light homonuclear diatomic molecules leads into a treatment of clusters of alkali atoms, especially Na and K. It also describes the way the chemical network model of molecules (and solids), that focuses especially on the bond density, is founded more fundamentally than hitherto using the concepts of density functional theory. It also describes the treatment of electron correlation energies in terms of electron density, both diatomic and polyatomic molecules. The treatment is semi-empirical and the usefulness of the bond order in characterizing correlation energies is stressed." @default.
• W1652690796 created "2016-06-24" @default.
• W1652690796 creator A5003286982 @default.
• W1652690796 date "1996-01-01" @default.
• W1652690796 modified "2023-09-25" @default.
• W1652690796 title "Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters" @default.
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• W1652690796 doi "https://doi.org/10.1016/s1380-7323(96)80055-0" @default.
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