Ab initio lnvestigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push-pull oligomers

摘要

Using the HF and MP2 approaches, we have determined the ground-state geometry and first hyperpolarizability of increasingly long push-pull polyacetylene oligomers. The bulk solvent effects have been assessed at both levels of theory through the Polarizable Continuum Model. For the first hyperpolarizability, the resulting 16 combination of theoretical levels of computation have been compared to evaluate the importance of individual corrections, as well as their additive/ multiplicative character. It turns out that the inclusion of bulk solvent effects is essential for an accurate estimate of the nonlinear optics properties of these push-pull derivatives. (C) 2007 Wiley Periodicals, Inc. Int