Calculation of nonlinear susceptibilities of nitrogen‐containing heterocycles and of nitriles

We calculated the nonlinear third‐order electric susceptibilities of a group of nitrogen‐containing heterocyclic molecules and of a group of nitrile molecules. We obtain unusally large susceptibility values for three molecules, namely, 2,2,6,6,‐tetracyanonaphthoquino dimethane (XL), 1,1,5,5‐tetracyanonaphthoquino dimethane (XLI), and TCNQ (XXXV). The values are approximately ‐40, 000 ×10−36 esu, −12, 000×10−36 esu, and −4, 000×10−36 esu, respectively. We express our hope that these theoretical predictions will be verified experimentally.