Linear molecular-mass dependence of second hyperpolarizabilities: lack of polar enhancement in nonconjugated molecules
Abstract
Second hyperpolarizabilities (γ) of a series of R–X molecules (R = H, Me, Et, Pri, But; X =–NCHO, OH, Me) have been calculated at various ab initio levels; surprisingly, γ increases nearly linearly with molecular mass, is minimally affected by the functional group X, and is slightly greater for alkanes.