Abstract
The electron correlation effect for inter-shell have been analysed in terms of Fermi hole and partial Fermi hole for Li-atom in the excited states (1s2 3p) and (1s2 3d) using Hartree-Fock approximation (HF). Fermi hole Δf(r12) and partial Fermi hole Δg(r12 ,r1) were determined in position space. Each plot of the physical properties in this work is normalized to unity. The calculation was performed using Mathcad 14 program.
Highlights
The electron correlation in an atom or molecule is of two kinds, due to Coulomb and exchange interaction
The Fermi and Coulomb holes that can be used to describe the physics of electron correlation are calculated and analysed for a number of typical cases, ranging from prototype dynamical correlation to purely nondynamical correlation by Buijse & Baerends (2002) [8], and Fermi hole has studied for the configurations 1s 2p and 2p2 for He atom where the Pauli principle was satisfied by Dan Dill (2003) [9]
At small r12, the f(r12) distribution function is influenced mainly by the electron pair behavior, since the outer electron cannot penetrates the K-shell, so we see a flat region. The absence of this feature is due to the difference in symmetry of the 1s and 3p and 3d orbitals
Summary
The electron correlation in an atom or molecule is of two kinds, due to Coulomb and exchange interaction. For any N-electron atomic system, the radial interparticle distribution function is defined in terms of the spin-free second order density matrix as [13.14]
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