Abstract
A systematic study of the electric properties of substituted diacetylenes: H-C≡C-C≡C-X, -X = Li, Na, K, Al, Ga, In, F, Cl, Br, I, CN, NC, CP, PC, C6H5, C4N, C5H4N and N2B is presented. The electric properties that have been studied are the dipole moment (µα) the dipole polarizability (ααβ), the first (βαβγ) and the second (γαβγδ) dipole hyperpolarizability. The calculations have been performed with ab initio methods (Moller-Plesset Perturbation theory, Coupled Cluster techniques) of high predictive capability and flexible basis sets especially designed for (hyper)polarizability calculations.
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