引用本文:
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.
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.
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.
TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters
摘要:
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.
English
TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters
Abstract:
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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Key words:
- Nonlinear optical properties
- / transition metal clusters
- / TD-DFT method
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