物理化学学报 >> 2006, Vol. 22 >> Issue (11): 1423-1426.doi: 10.3866/PKU.WHXB20061123

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X…H2O（X=Li，Na，K）非线性光学性质的从头算理论

王洪涛;李艳;韩奎;郑植仁;王炳强;李志儒   

  1. 中国矿业大学理学院物理科学与技术系, 徐州 221008; 哈尔滨工业大学理学院凝聚态科学与技术中心, 哈尔滨 150001; 吉林大学理论化学研究所理论与计算化学国家重点实验室,长春 130012
  • 收稿日期:2006-05-15 修回日期:2006-07-03 发布日期:2006-11-06
  • 通讯作者: 王洪涛 E-mail:wht412@126.com

Ab Initio Study on Nonlinear Optical Properties of X…H2O(X=Li, Na, K)

WANG Hong-Tao;LI Yan;HAN Kui;ZHENG Zhi-Ren;WANG Bing-Qiang;LI Zhi-Ru   

  1. Department of Physics, College of Science, China University of Mining and Technology, Xuzhou 221008, P. R. China; Center for Condensed-Matter Science and Technology, Harbin Institute of Technology, Harbin 150001, P. R. China; State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130012, P. R. China
  • Received:2006-05-15 Revised:2006-07-03 Published:2006-11-06
  • Contact: WANG Hong-Tao E-mail:wht412@126.com

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摘要： 在MP2水平上采用6-311G基组计算了van der Waals复合物X…H2O(X=Li, Na, K)的非线性光学性质(μ, α, β), 讨论了基组效应和电子相关效应对计算结果的贡献. 在MP2/6-311++G(2df, 2pd)水平上计算得到的三个复合物分子X(X=Li, Na, K)•••H2O的非线性光学性质. 结果表明, 三种复合物分子均具有巨大的一阶超极化率, 其中最外层电子的弥散特性对一阶超极化率有很大的影响.

关键词: Li…H2O, Na…H2O, K…H2O, 从头算, 一阶超极化率, HOMO

Abstract: The nonlinear optical properties (μ, α, β) of van der Waals complexes X•••H2O(X=Li, Na, K) was calculated with 6-311G basis set series at MP2 level of theory, and the contribution of the effects of basis set and electronic correlation was analysed. The results show that these three complexes all have huge first hyperpolarizability, and the dispersion characteristic of their outer-shell electrons has a great influence on the first hyperpolerizability.

Key words: Li…H2O, Na…H2O, K…H2O, Ab initio, Hyperpolarizability, HOMO