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- W2000679072 abstract "Abstract We investigate the static second hyperpolarizabilities ( γ ) of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using the ab initio molecular orbital (MO) method. The cationic radical states of these systems (TTF + and TTP + ) are expected to have large negative γ values, which are rare in organic systems, based on our classification rule of γ . It turns out that at the higher-order electron correlation level TTP + gives a large negative γ value though TTF + gives a positive γ . We also investigate the applicability of the density functional theory (DFT) methods to the calculation of the γ values for these systems. By tuning the mixing parameter of DFT/HF exchange term, a DFT method turns out to semiquantitatively reproduce the γ values of TTP and TTP + at the higher-order electron correlation method, i.e., CCSD(T), while fail in reproducing the γ value of TTF + . This suggests the necessity of further improvement in correlation functional for obtaining reliable γ values of charged radical states." @default.
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- W2000679072 date "2006-03-01" @default.
- W2000679072 modified "2023-09-24" @default.
- W2000679072 title "Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods" @default.
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- W2000679072 doi "https://doi.org/10.1016/j.synthmet.2005.12.016" @default.
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