Dipole polarizability and hyperpolarizability of FCN, ClCN, BrCN and ICN

G. Maroulis , Claude Pouchan (1)

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

We have used very large Gaussian-type basis sets to obtain electric dipole polarizabilities and hyperpolarizabilities from finite-field many-body perturbation theory calculations for the cyanogen halides FCN, ClCN, BrCN and ICN. Our best values for the mean dipole polarizability α/e2a02Eh-1 and the anisotropy Δα/e2a02Eh-1 are 18.51 and 10.77 (FCN), 30.80 and 22.21 (ClCN), 36.26 and 24.42 (BrCN), 48.00 and 28.96 (ICN). For the mean second dipole hyperpolarizability 10-3γ/e4a04Eh -3 obtained 1.96 (FCN), 4.29 (ClCN), 6.0 (BrCN) and 11.0 (ICN). Copyright © 1997 Elsevier Science B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

G. Maroulis, Claude Pouchan. Dipole polarizability and hyperpolarizability of FCN, ClCN, BrCN and ICN. Chemical Physics, 1997, 215 (1), pp.67-76. ⟨hal-01598776⟩