Funct. Mater. 2023; 30 (2): 268-274.
Approximate computations of linear and nonlinear polarizabilities for conjugated systems within a configuration interaction approach
SSI &qout;Institute of Single Crystals&qout;, National Academy of Sciences of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine
We propose a rather easily performed scheme for estimating static polarizabilities and hyperpolarizabilities for π-electron shells of carbon-containing conjugated networks. The scheme is based on the configuration interaction approach restricted to single and double excitations (CISD) with the Davidson size-consistency correction (or shortly CCSDr). We evaluate the accuracy of CCSDr for small systems and applied the method to several classes of conjugated π-structures (aromatic and pseudoaromatic compounds, cationic polymethine dyes etc.). In particular, the comparison is made between the polyacenes and the more stable circumacenes. Our results say that the circumacenes can be considered as more preferable nonlinear optic materials than the related acenes.
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