Citation: Rong Jian SA, Ke Chen WU, Ping LIU, Chen Sheng LIN, Chao Yong MANG. TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters[J]. Chinese Chemical Letters, ;2002, 13(12): 1205-1208.
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The TDDFT method is first applied in a series of tetra-nuclear transition metal clusters studies for nonlinear optical properties. The results indicate that the charge transfer inside the metal core[MCu3X4] (M=W, Mo; X=S, O, Cl, Se, Br) makes contribution to the optical nonlinearity. It is possible to enhance the hyperpolarizability by substituting the ligands of the clusters.
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