Static third-order polarizability calculations for five isolated-pentagon-rule isomers of C78: an excellent correlation between [Left Angle Bracket] γ [Right Angle Bracket] and overall curvature

摘要

The static molecular third-order polarizabilities (γ) are calculated for the five stable isolated-pentagon-rule isomers of C78. The method utilized is based on the finite-field approach coupled with semiempirical polarization calculations on all-valence electrons. Our results indicate that the increase of the curvature of C78 reduces its third-order polarizability.