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摘要
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.
- 出版日期2005-2-25
