Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method

Patrick Cassam-Chenaï (1)

1 LJAD - Laboratoire Jean Alexandre Dieudonné

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.

Mots clés: electron-nucleus mean field configuration interaction; Smeared Coulomb potential

Domaines: Physique mathématique [math-ph]; Physique Quantique [quant-ph]; Chimie théorique et/ou physique

Patrick Cassam-Chenaï. Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method. 2017. ⟨hal-01539172v1⟩