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

Patrick Cassam-Chenaï; Gilles Lebeau

Pré-Publication, Document De Travail Année : 2017

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

(1) , (1)

Patrick Cassam-Chenaï

Fonction : Auteur
PersonId : 7716
IdHAL : patrick-cassam-chenai
ORCID : 0000-0002-9437-7794
IdRef : 191963402

Laboratoire Jean Alexandre Dieudonné

Gilles Lebeau

Fonction : Auteur

Laboratoire Jean Alexandre Dieudonné

Résumé

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).

Mots clés

Smeared Coulomb potential electron-nucleus mean field configuration interaction

Domaines

Chimie-Physique [physics.chem-ph] Physique mathématique [math-ph] Physique Quantique [quant-ph] Chimie théorique et/ou physique

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Origine : Fichiers produits par l'(les) auteur(s)

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https://hal.science/hal-01539172

Soumis le : jeudi 7 mars 2019-11:05:12

Dernière modification le : lundi 11 mars 2024-15:14:03

Archivage à long terme le : samedi 8 juin 2019-13:44:08

Dates et versions

hal-01539172 , version 1 (14-06-2017)

hal-01539172 , version 2 (09-08-2018)

hal-01539172 , version 3 (07-03-2019)

hal-01539172 , version 4 (13-09-2019)

hal-01539172 , version 5 (01-12-2020)

Identifiants

HAL Id : hal-01539172 , version 3
ARXIV : 1706.04481,

Citer

Patrick Cassam-Chenaï, Gilles Lebeau. Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method. 2017. ⟨hal-01539172v3⟩

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

Résumé

Mots clés

Domaines

Dates et versions

Identifiants

Citer

Exporter

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