Abstract
Abstract The dipole polarizabilities and the anisotropies of small linear molecules have been calculated according to a formula in which the frequency of the incident light is taken into account, as derived by the time-dependent perturbation theory. The wave functions and the energies were calculated by the CNDO method, involving the configuration interaction treatment. The effect of the parametrization in the CNDO method on the calculated polarizability and anisotropy has also been discussed. The method has been used to calculate the variations in the anisotropy, the polarizability, α, and its derivatives, (∂α⁄∂Si)0 and (∂2α⁄∂Si2)0, with the frequency of the incident light, where Si is the appropriate symmetry coordinate of the molecular vibration.
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