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• W2078341821 abstract "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." @default.
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• W2078341821 date "2005-02-01" @default.
• W2078341821 modified "2023-10-14" @default.
• W2078341821 title "MP2 static longitudinal (hyper)polarizabilities of polydifluoroacetylene" @default.
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• W2078341821 doi "https://doi.org/10.1016/j.cplett.2005.01.018" @default.
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