配体数与电子化物的一阶超极化率的碱金属原子序数依赖性

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

用MP2方法得到单配位电子化物M—X(M=Li,Na,K;X=NH3,NCH,HF)和二配位电子化物M—(FH)2(M=Li,Na,K)的几何结构.使用高水平的QCISD/6-311++G(3df,3pd)计算了它们的一阶超极化率β0.在单配位的电子化物中,单调的一阶超极化率的碱金属原子序数依赖性未表现出来,而二配位电子化物M—(FH)2(M=Li,Na,K)的β0值随着碱金属原子序数的增加而增加,这与文献报道的四配位相关体系的情况一致.这表明,电子化物中配位数与一阶超极化率碱金属原子序数依赖性相关.

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.