论文部分内容阅读
The organic π-conjugated polymers are of major interest materials for the use in electro-optical and nonlinear optical devices. In this work, for a selected polyacetylene chain, the optical absorption spectra in UV/Vis regime as well as the linear polarizabilitiy and nonlinear hyperpolarizability are calculated by using quantum chemical ab initio and semiempirical methods. The relationship of its optical property to electric field is obtained. Some physical mechanism of electric field effect on molecular optical property is discussed by means of electron distribution and intramolecular charge transfer.