화학공학소재연구정보센터
Chemical Physics Letters, Vol.403, No.4-6, 268-274, 2005
MP2 static longitudinal (hyper)polarizabilities of polydifluoroacetylene
Results for the static longitudinal linear polarizability, alpha(L), and second hyperpolarizability, gamma(L), 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 gamma(L). 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. (C) 2005 Elsevier B.V. All rights reserved.