Linear polarizabilities and third-order hyperpolarizabilities in the side-chain direction are calculated using the ab initio coupled Hartree-Fock method on polyacetylene and its derivatives. From these calculations, it is found that hyperpolarizabilities become larger by interactions between the main chain and the side chains; and, especially, the third-order hyperpolarizabilities are sensitively affected by the substituent group.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry