MP2 static longitudinal (hyper)polarizabilities of polydifluoroacetylene

Results for the static longitudinal linear polarizability, αL, and second hyperpolarizability, γL, of planar and twisted fluorinated polyacetylene chains, obtained at MP2/6-31G level, are presented. Our correlated calculations indicate that the geometric modifications implied by the substitution of H atoms of polyacetylene by F atoms, leads to a substantial increase on γL. As observed in a previous work, HF converged geometries give a rapid convergence pattern for the MP2/HF polarizability values, showing that the inclusion of the electron correlation effects on the polarizabilities per subunit of the polymeric polydifluoroacetylene chains, can be accurately determined from HF extrapolated results.