ABSTRACT

We present a systematic study of static dipole polarizability (ααβ) and static first (βαβγ) and second (γαβγδ) hyperpolarizability of the monohalogenated methanes, CH3X, X=F, Cl, Br, I. All properties have been obtained from finite-field Møller-Plesset Perturbation theory and Coupled Cluster calculations with flexible, especially designed gaussian-type basis sets. Good agreement is observed between experimental and theoretical values of the dipole polarizability. In the other hand the comparison in the case of the hyperpolarizabilities is not obvious.