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A series of valence bond charge-transfer (VB- n CT) models ( n  ∈ [1, 4]) are enacted to assess the influence of molecular symmetry on the second-order nonlinear optical (NLO) response, the first hyperpolarizability, β . This is accomplished for different amplitudes of the ground-state charge-transfer character, quantified by the VB-CT mixing parameter, mCT . The analysis focuses on quantities accessible from the second harmonic scattering (SHS) phenomenon and measurements, βSHS and its depolarization ratio. Among the symmetries considered, D 3 h and C 3 v (VB-3CT, with large θ , i.e. for almost planar tripod-shape molecules) yield the largest βSHS values provided mCT is large, followed by Td (VB-4CT). These cases correspond to dominant octupolar responses and depolarization ratios close to 3/2. Other symmetries result in comparatively weaker responses, and a variety of depolarization ratios. Maximizing the charge-transfer dipole moment μCT and minimizing the ratio ξ  =  T / t , are also identified as critical factors for enhancing the second-order NLO responses.

Influence of symmetry on the second-order NLO properties: insights from the few state approximations