Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction methodReport as inadecuate




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1 JAD - Laboratoire Jean Alexandre Dieudonné

Abstract : We propose to use the eigenfunctions of a one-electron model Hamiltonian to perform electron-nucleus mean field configuration interaction EN-MFCI calculations. The potential energy of our model Hamiltonian corresponds to the Coulomb potential of an infinite wire with charge Z distributed according to a Gaussian function. The time independent \sch equation for this Hamiltonian is solved.

Keywords : electron-nucleus mean field configuration interaction Smeared Coulomb potential





Author: Patrick Cassam-Chenaï -

Source: https://hal.archives-ouvertes.fr/



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