Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (11): 1423-1426.doi: 10.3866/PKU.WHXB20061123

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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

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