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金属-金属氧化物-非金属型超碱金属夹心化合物Li_3OMC_5H_5(M=Be,Mg,和Ca)的非线性光学性质研究 被引量：1

THEORETICAL RESEARCH OF THE NON-LINEAR OPTICS PROPERTIES OF METAL-[METAL OXIDE]-NONMETAL SANDWICH-LIKE SUPERALKALI COMPOUNDS:Li_3OMC_5H_5(M = Be,Mg,and Ca)
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摘要 结合最近报道的金属-金属氧化物-非金属型超碱金属夹心化合物:Li3OMC5H5(M=Be、Mg和Ca),研究了它们的稳定结构的偶极矩(μ0)、极化率(α0)和静态第一超极化率(β0)。结果表明,μ0、α0和β0值具有明显的碱土金属原子系数依赖性和构型依赖性:μ0、α0和β0值随着碱土金属原子系数的增加(从M=Be到M=Mg再到M=Ca)和构型的翻转(从T型到H型)而明显地增加。μ0、α0和β0值的顺序分别是:0.367(M=Be,T型)<0.463(M=Mg,H型)<1.764au(M=Ca,H型);266.1(M=Be,T型)<446.5(M=Mg,H型)<474.7au(M=Ca,H型)和2263(M=Be,T型)<10678(M=Mg,H型)<14940au(M=Ca,H型)。 For the reported novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds：T-and H-shaped Li3OMC5H5（M = Be,Mg,and Ca）,the dipole moments（μ0）,polarizability（α0）,and the static first hyperpolarizability（β0） of the more stable structure in every Li3OMC5H5 has been studied.Interestingly,alkaline earth atomic number dependence and conformation dependence for μ0,α0,and β0 are found that these μ0,α0,and β0 values increase with increasing the alkaline earth atomic number and with changing the molecular conformation from T-shaped to H-shaped,respectively.The orders of μ0,α0 and β0 are 0.367（M = Be,T-shaped） 0.463（M = Mg,H-shaped） 1.764 au（M = Ca,H-shaped）,266.1（M = Be,T-shaped） 446.5（M = Mg,H-shaped） 474.7 au（M = Ca,H-shaped） and 2263（M = Be,T-shaped） 10678（M = Mg,H-shaped） 14940 au（M = Ca,H-shaped）,respectively.
作者 王银锋 黄俭根 周光培
机构地区 江西省配位化学重点实验室井冈山大学化学化工学院
出处 《井冈山大学学报（自然科学版）》 2011年第6期33-37,共5页 Journal of Jinggangshan University (Natural Science)
基金 井冈山大学博士科研启动基金项目(JZ10045)
关键词 夹心化合物 超碱金属 非线性光学 原子系数依赖性 sandwich-like compound superalkali non-linear optics atomic number dependence
分类号 O641 [理学—物理化学]
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井冈山大学学报（自然科学版）
2011年 第6期

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