Why lithiation results large enhancement of second hyperpolarizability of delta shaped complexes M-C2H2 (M = Be, Mg and Ca)?

Avijit Mondal,Kaushik Hatua,Prasanta K. Nandi

Chemical Physics Letters（2019）

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Abstract

•Lithiation of acetylene results negatively polarized π-surface.•Push electron effect resists charge transfer.•Diffuse electron density.•Large second-hyperpolarizability.•CCSD and MRCISD calculations.

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Second Harmonic Generation

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