高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (4): 675.

• 论文 • 上一篇    下一篇

(H2O)2和(HCl)2非线性光学性质的从头计算研究

王义1,2, 李志儒1, 吴迪1, 郝希云1, 张蛮1, 储三阳3, 孙家锺1   

  1. 1. 吉林大学理论化学计算国家重点实验室, 长春 130023;
    2. 中国刑警学院基础部, 沈阳 110035;
    3. 台湾清华大学化学系, 新竹 30043
  • 收稿日期:2002-03-20 出版日期:2003-04-24 发布日期:2003-04-24
  • 通讯作者: 李志儒(1943年出生),男,教授,博士,博士生导师,从事量子化学研究.E-mail:lzr@mail.jlu.edu.cn E-mail:lzr@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20273024,20173210,29873016)资助

Ab initio Study on the Nonlinear Optical Properties of (H2O)2 and (HCl)2

WANG Yi1,2, LI Zhi Ru1, WU Di1, HAO Xi Yun1, ZHANG Man1, CHU San Yang3, SUN Chia Chung1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Basis, China Criminal Police College, Shenyang 110035, China;
    3. Department of Chemistry, Taiwan Tsinghua University, Tsinchu 30043, China
  • Received:2002-03-20 Online:2003-04-24 Published:2003-04-24

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摘要： 用MP2方法及aug-cc-pVDZ,aug-cc-pVDZ+BF,aug-cc-pVTZ和aug-cc-pVTZ+BF基组对(H2O)2和(HCl)2超分子的静态偶极矩μ0,极化率α0及第一超极化率β0进行计算.采用Counterpoise方法消除基组的重叠误差(BSSE),得到上述物理性质的分子间相互作用的贡献,在此基础上研究了其中新的长程π型氢键的效应.

关键词: 从头计算, 非线性光学性质, (H2O)2, (HCl)2

Abstract: The static dipole moments(μ0), polarizabilities(α0) and first hyperpolarizabilities (β0) of (H2O)2 and (HCl)2 dimers are investigated by means of ab initio methods with various basis sets, ADZ, ADZ+BF, ATZ, and ATZ+BF at MP2 level. Through analysis and comparison, we found that the results of the dimers are convergent when the basis sets are not less than ATZ and the electron correlation is important. In order to show the contributions from intermolecular interactions to nonlinear optical properties, the counterpoise method is applied. The calculated results show that the μz and β0 values of hydrogen bonding dimers (H2O)2 and (HCl)2 are smaller than those of the sums of the values of subsystems. In addition, for μz and β0, the ratios of contribution from π type H bond to that of the total intermolecular interactions in the β0 properties are small.

Key words: Ab initio, Interaction nonlinear optical properties, (H2O)2, (HCl)2

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