高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (4): 786.

• 研究论文 • 上一篇    下一篇

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

徐红亮1, 李志儒1, 吴迪1, 陈巍2, 于广涛2, 王钦1   

    1. 吉林大学理论化学研究所, 理论计算化学国家重点实验室, 长春 130021;
    2. 日本九州大学分子材料学院, 福冈816-8580
  • 收稿日期:2008-03-10 出版日期:2009-04-10 发布日期:2009-04-10
  • 通讯作者: 李志儒, E-mail:lzr@jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20573043, 20773046, 20503010)和日本科学技术振兴会资助.

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

XU Hong-Liang1, LI Zhi-Ru1*, WU Di1, CHEN Wei2, YU Guang-Tao2, WANG Qin1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun 130021, China;
    2. Department of Molecular and Material Sciences, Faculty of Engineering Sciences, Kyushu University, Fukuoka 816-8580, Japan
  • Received:2008-03-10 Online:2009-04-10 Published:2009-04-10
  • Contact: LI Zhi-Ru, E-mail:lzr@jlu.edu.cn

摘要:

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.

关键词: 电子化物, 依赖性, 超极化率

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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