Details

Autor(en) / Beteiligte

• Koga, Toshikatsu

Titel

Short-range behavior of some electron-pair densities

Ist Teil von

• Computational and theoretical chemistry, 2012-07, Vol.991, p.102-106

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2012

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] ► The short-range behavior of several electron-pair densities is governed by ρ2(0,0) in common. ► The two-electron ρ2(0,0) is exactly determined by the single-electron ρ(0) in the Hartree–Fock theory. ► The effect of electron correlation on the above relation is discussed for some light atoms. The short-range behavior of several electron-pair densities is reported to be governed in common by a quantity ρ2(0,0), which is a special value at the origin r1=r2=0 of the spherically averaged two-electron density function ρ2(r1,r2). Such electron-pair densities include the radial sum density, the outer density, the coalescence density, and the counterbalance density, appearing in the literature to clarify different aspects of the electron–electron interaction. Moreover, the two-electron value ρ2(0,0) is shown to be exactly determined by the one-electron value ρ(0) in the Hartree–Fock theory of atoms with closed s subshells, where ρ(0) is the value at the origin r=0 of the spherically averaged single-electron density function ρ(r). A small correction is added for open s subshell cases.