XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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TDDFT studies on electronic excitations and hyperpolarizabilities of transition-metal containing compounds
Kechen WU
State Key Laboratory of Structural Chemistry, Laboratory of Theoretical and Computational Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian 350002, China
We present the recent advances in the computational studies on the second-order nonilinear optical properties of coordination transition-metal containing compounds within time-dependent density functional theory. The study revealed that the metal-metal interactions existing in the coordinated polynuclear compounds make significant contributions to the second-order responses. The charge transfer process originated from the d1-d2 transitions has been identified to be one of the effective mechanisms for the second-order response in these kind of compounds. The study indicates that inorganic polynuclear transition-metal clusters could be the promising mid-to-far nonlinear optical materials and molecular devices due to the distinctive metal-to-metal charge-transfer character, optical transparency in IR region, diverse structural configurations and flexible coordinated organic/inorganic ligands. A series of potential IR-active second-order nonlinear optical transition-metal containing cluster compoumds are reproted. The study may benefit to the efforts that we have made in searching novel mid-to-far infrared nonlinear optical materials and molecular devices.


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