Whether the Coordination Number Influence Dependence of Static First Hyperpolarizability on the Atomic Number of Alkali Metal

Abstract

Abstract:

Using the MP2 method, the optimized structures of the one-coordination M—X(X=NH₃, NCH, HF) and two-coordination M—(FH)₂(M=Li, Na, K) with all real frequencies were calculated. Further, their static first hyperpolarizabilities(β₀) were studied by QCISD/6-311++G(3df, 3pd) level. The dependence of β₀ on the atomic number of alkali metal(M) is not monotonic in these one-coordination electrides. However, the dependence of β₀ value on the atomic number of alkali metal was observed in the two-coordination electrides M—(FH)₂(M=Li, Na, K), the dependence is accorded with that of reported four coordination related systems. These results show that the dependence of β₀ value on the atomic number of alkali metal is related to coordination number.

Key words: Electride, Dependence, Hyperpolarizability

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XU Gong-Liang, LI Zhi-Ru, WU Di, CHEN Wei, YU Guang-Tao, WANG Qin. Whether the Coordination Number Influence Dependence of Static First Hyperpolarizability on the Atomic Number of Alkali Metal[J]. Chem. J. Chinese Universities, 2009, 30(4): 786.

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Whether the Coordination Number Influence Dependence of Static First Hyperpolarizability on the Atomic Number of Alkali Metal

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