The Hartree-Fock (HF) approximation and the Single-excitation configuration interaction (single-CI) method are used, with sum-over-state (SOS) approach, in order to determine the static (x ¼ 0) and frequency dependent linear and non linear optical (NLO) properties of the M @ C 60 endohedrals (M ¼ Cs, Li, and Na). We discuss the effects of displacement, movement direction, and type of atom on the (hyper) polarizability of the M at C 60 endohedrals. A HF-single-CI model yields the (hyper) polarizability magnitudes and spectra, which are in agreement with experiment. Our results indicate that the movement of the atom (M) effect on the NLO spectra of M @ C 60 endohedrals is dramatic. These results may provide new means to design some new types of NLO materials.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.