Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO

J.P. Flament , H.P. Gervais , Michel Rérat (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

A gauge-invariant ket function theory of magnetic properties is presented. The perturbed state, which depends explicitly on the strength of the external fields, is determined variationally as a linear combination of Slater's determinants associated with a gauge transformation factor. This "mixed" procedure combines advantages of both the polynomial and the familiar SCF-CI methods; it is applied, with inclusion of electronic correlation, to H2, H2O and CO. © 1987.

Domaines: Chimie théorique et/ou physique

J.P. Flament, H.P. Gervais, Michel Rérat. Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO. Journal of Molecular Structure: THEOCHEM, 1987, 151 (C), pp.39-60. ⟨10.1016/0166-1280(87)85043-1⟩. ⟨hal-01610633⟩