화학공학소재연구정보센터
Chemical Physics Letters, Vol.319, No.3-4, 327-334, 2000
Correlated frequency-dependent electronic first hyperpolarizability of small push-pull conjugated chains
The longitudinal component of the dynamic electronic first hyperpolarizability of alpha,omega-nitro,amino-polyacetylene oligomers containing a small number of unit cells has been computed at the Hartree-Fock, Moller-Plesset and coupled-cluster levels with different atomic basis sets. Using frequency-dependent coupled-cluster results, we have tested the efficiency of the additive and multiplicative corrections to approximate the frequency-dependent correlated values. The multiplicative approach provides frequency-dependent electronic first hyperpolarizability values that are within a few percent of the true correlated ones whereas the additive correction leads to beta(L)(-omega(sigma); omega(1), omega(2)) too small by similar to 20%. It turns out that the MP2/6-31G procedure is a suitable approach to reach a semi-quantitative accuracy.