高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (9): 1811.

• 研究论文 • 上一篇    下一篇

超价化合物FnLin+1(n=1~3)一阶超极化率的理论研究

李莹, 吴迪   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2010-04-21 出版日期:2010-09-10 发布日期:2010-09-10
  • 通讯作者: 吴迪, 男, 博士, 教授, 博士生导师, 主要从事理论化学研究. E-mail: wud@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20503010)资助.

Theoretical Study on Static First Hyperpolarizabilities of Hypervalent Compounds FnLin+1(n=1—3)

LI Ying, WU Di*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2010-04-21 Online:2010-09-10 Published:2010-09-10
  • Contact: WU Di. E-mail: wud@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20503010)资助.

摘要: 采用UMP2/6-311+G(3df)方法得到了FnLin+1(n=1~3) 体系的8个全部实频的异构体构型, 并研究了这些体系的非线性光学性质. 结果表明, 这类超价化合物具有较大的一阶超极化率值(β0=2299.2~12322.3 a.u.). 超价化合物中弥散的电子云使体系具有较低的跃迁能, 从而决定了FnLin+1具有较大的一阶超极化率. 提示非中心对称的超价化合物将是一类潜在的非线性光学分子.

关键词: 从头算, 超价化合物, 一阶超极化率

Abstract: Using the UMP2/6-311+G(3df) method, eight optimized structures of FnLin+1(n=1—3) with all real frequencies were obtained. The nonlinear optical(NLO) properties of the species were investigated. The results show that the hypervalent compounds have large first hyperpolarizabilities with β0=2299.2—12322.3 a.u.. It is found that the diffusive electron clouds of hypervalent compounds play very important roles in low excited energies, which results in large first hyperpolarizabilities of FnLin+1. The present investigation indicates that the noncentro-symmetric hypervalent compound is a new kind of potential NLO molecules.

Key words: Ab initio, Hypervalent compound, First hyperpolarizability

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