Generalization of the concepts of seniority number and ionicity

Thomas Perez (1) , Patrick Cassam-Chenaï (1)

1 LJAD - Laboratoire Jean Alexandre Dieudonné

We present here generalized versions of the concepts of seniority number and ionicity. Hermitian operators whose eigenspaces correspond to wave functions of definite seniority or ionicity values are introduced. The generalized seniority numbers (GSNs) afford to establish refined hierarchies of configuration interaction (CI) spaces within those of fixed ordinary seniority. The usefulness of such a hierarchy is illustrated on the buckminsterfullerene molecule.

Mots clés: Seniority number; Hierarchy of configuration interaction spaces

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

Thomas Perez, Patrick Cassam-Chenaï. Generalization of the concepts of seniority number and ionicity. 2017. ⟨hal-01493163v2⟩