Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile

Claude Pouchan (1) , D. Jacquemin , E.A. Perpète , D.Y. Zhang

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

We have carried out a thorough study of the methodology/basis set dependences in predicting first hyperpolarizability (β) for polysilanenitrile (PSN) by using various wavefunction and density-based methods. Correlations between β and the bond length alternation values (Δr) are explained. Comparisons were made between PSN and the isoelectronic and isovalent analogues, and both the similarities and the differences in the β value behavior in these three polymers are discussed by using the resonance structure theory. © 2005 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

Claude Pouchan, D. Jacquemin, E.A. Perpète, D.Y. Zhang. Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile. Chemical Physics Letters, 2005, 408 (4-6), pp.226-231. ⟨10.1016/j.cplett.2005.04.003⟩. ⟨hal-01598746⟩