高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (2): 257.

• 研究论文 • 上一篇    下一篇

五元杂环分子超极化率的电子相关效应

王煦1, 杨明理2, 孙泽民2   

  1. 1. 西南石油学院化工系, 南充 637001;
    2. 四川大学化学学院, 成都 610064
  • 收稿日期:1999-10-29 出版日期:2001-02-24 发布日期:2001-02-24
  • 通讯作者: 孙泽民(1935年出生),男,教授,博士生导师,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29706115)资助

Electron Correlation Effects in the Hyperpolarizabilities of Five-membered Heterocyclics

WANG Xu1, YANG Ming-Li2, SUN Ze-Min2   

  1. 1. Department of Chemical Engineering, Southwest Petroleum Institute, Nanchong 637001, China;
    2. Department of Chemistry, Sichuan University, Chengdu 610064, China
  • Received:1999-10-29 Online:2001-02-24 Published:2001-02-24

PDF (PC)

被引次数

24

摘要： 用有限场方法在HF和MP4水平上计算呋喃、吡咯和噻吩的极化率、一阶和二阶超极化率.结果表明,电子相关效应对各阶极化率,尤其是高阶极化率影响较大.MP2计算值较HF有显著改善,一阶超极化率的MP2,MP3和MP4计算值依次增大,二阶超极化率的MP2和MP4值相近,而MP3值小于MP2.呋喃、吡咯和噻吩的各阶极化率在各级微扰中均具有与HF水平上一致的相对大小顺序.

关键词: 五元杂环分子, 超极化率, 电子相关效应

Abstract: The dipole moments, polarizability, first- and second-order hperpolarizabities of pyrrole, furan and thiophene have been calculated by finite-field method at Hartree-Fork and Mller-Plesset levels, respectively. The calculation shows that electron correlation effects have considerable influences on the polarizability at all orders, in particular the high-order ones. The MP2 calculation improves the results remarkably at H-Flevel. The first-order hyperpolarizabilities increase in the order of MP2, MP3 and MP4, while the second-order hyperpolarizabilities at MP2 level are similar to those at MP4 level and are larger than those at MP3 level. The same relative order of the all-order polarizability is found between H-Flevel and different orders of Mller-Plesset method.

Key words: Five-membered heterocyclics, Hyperpolarizability, Electron correlation effect

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