摘要：

We studied the evolution of dipole moment (α), dipole polarizability (ααβ), first (βαβγ) and second (γαβγδ) (hyper)polarizabilities in the series H-C≡C-C≡C-CX3, X = H, F, Cl, Br and I, relying on second order Moller Plesset perturbation theory (MP2) and specially designed basis sets. Studies of the hyperpolarizability evolution in such systems are of grate importance for the non-linear optical behaviour of molecules and material science.

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