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. shu

TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters

1.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002;
2.
The Graduate school of the Chinese Academy of Sciences, Beijing 100036

Received Date: 12 March 2002

Fund Project: The author would like to thank the financial support from the National Natural Science Foundation of China (No.69978021 and 20173064).

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.
- Nonlinear optical properties,
- transition metal clusters,
- TD-DFT method
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