Predication of second-order optical nonlinearity of [(Bu2t Im)AuX] (X=halogen) using time-dependent density-functional theory combined with sum-over-states method |
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| Authors: | Yang Guochun Su Zhongmin Qin Chunsheng Zhao Yahui |
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| Institution: | Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China. |
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| Abstract: | The dipole polarizability and second-order polarizability of recently synthesized (1,3-di-ter-butylimidazol-2-ylidine) gold complexes (Bu2t Im)AuX] (X=halogen) were investigated by using time-dependent density-functional theory combined with sum-over-states method. We have discovered that these complexes possess remarkably larger molecular second-order polarizability compared with the organometallic and organic complexes. The value of the second-order polarizability increases in the order of F
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