Calculation of nonlinear susceptibilities of nitrogenhyphen;containing heterocycles and of nitriles

摘要

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