Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2O

G. Berthier , J.P. Flament , 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, already presented in (ref. 1), is extended to time-dependent electric properties. The perturbed state, variationally determined as a linear combination of Slater's determinants associated with a time-dependent gauge transformation factor, allows the calculation of polarizabilities for different frequencies of the external field; it is applied to H2O including electron correlation in order to determine its electronic transitions. © 1988.

Domaines: Chimie théorique et/ou physique

G. Berthier, J.P. Flament, Michel Rérat. Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2O. Journal of Molecular Structure: THEOCHEM, 1988, 166 (C), pp.97-102. ⟨10.1016/0166-1280(88)80419-6⟩. ⟨hal-01610631⟩