Effect of Interaction of Molecules in Crystals on Their Hyperpolarizabilities

摘要

A method for calculating intermolecular interaction in crystals and its effect on nonlinear electric parameters of molecules is proposed. The method is based on the direct calculation of Madelung sums for potentials formed by the local electron distribution in molecules. It is illustrated by the example of calculating changes in tensors of first hyperpolarizability of molecules in urea and triaminotrinitrobenzene crystals.