On the Electric Dipole (hyper)polarizability of Difluorodiacetylene (F-C≡C-C≡C-F)

摘要: We report static dipole polarizability and hyperpolarizability values difluoroacetylene obtained from finite-field density functional theory conventional ab initio calculations with especially designed flexible basis sets of Gaussian-type functions. Our results show that electron correlation has a small effect on the but strong one hyperpolarizability. The widely used B3LYP method yields molecular properties fairly close to ones. fluorination is quite obvious at self-consistent field level theory: α (FCCCCF) (HCCCCF) (HCCCCH) γ (HCCCCH).