CALCULATION OF NON-LINEAR 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. © 1979 American Institute of Physics.