화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.21, 10317-10327, 2004
Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene
With the help of ab initio tools taking into account dynamic electron correlation effects, we study the longitudinal electronic first hyperpolarizability of carbon-silicon analogues to polyacetylene. It turns out that the MP2/6-31G(d)//HF/6-31G(d) scheme is suitable to obtain a semiquantitative accuracy for the first hyperpolarizability of long polysilaacetylene oligomers. The conformation of the chain has a crucial impact on its second-order nonlinear optical properties. We also show that, for some chain lengths, the frequency dispersion effects may have a huge impact, even when far away from resonance. These phenomena are rationalized in terms of delocalization and asymmetry. (C) 2004 American Institute of Physics.