Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF

M. Mérawa , Didier Bégué (1) , Michel Rérat (1) , Claude Pouchan (1)

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

The dynamic polarizability and hyperpolarizability for the 14 electron diatomics CO and BF have been obtained from a time-dependent gauge invariant (TDGI) method. The results compare well with both experimental and theoretical calculations for CO. The frequency-dependent dipole polarizability and hyperpolarizability presented here are new for BF. In all cases the dynamic components are calculated for the dipole polarizability and electro-optic Pockels effect for the three first resonances.

Domaines: Chimie théorique et/ou physique

M. Mérawa, Didier Bégué, Michel Rérat, Claude Pouchan. Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF. Chemical Physics Letters, 1997, 280 (3-4), pp.203-211. ⟨hal-01598775⟩