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arxiv: 1706.04481 · v2 · pith:XNUKN7DZnew · submitted 2017-06-14 · ⚛️ physics.chem-ph · quant-ph

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

classification ⚛️ physics.chem-ph quant-ph
keywords hamiltonianpotentialconfigurationcoulombelectron-nucleusfieldfunctiongaussian
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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 perturbationally in the limit of small amplitude vibration (Gaussian function width close to zero).

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