高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (3): 515.

• 研究论文 • 上一篇    下一篇

F-(H2O)n(n=1～4)体系的结构、偶极矩、极化率和一阶超极化率的从头计算

张蛮, 李茹姣, 吴迪, 孙晓颖, 李志儒, 孙家锺   

  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:2004-07-21 出版日期:2005-03-10 发布日期:2005-03-10
  • 通讯作者: 杨少霞(1973年出生),女,博士,从事环境污染与防治等研究.E-mail:sx-yang@mail.tsinghua.edu.cn E-mail:sx-yang@mail.tsinghua.edu.cn
  • 基金资助:

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

Ab initio Study on the Dipole Moments, Polarizabilities and First Hyper-polarizabilities of Fluoride-water Clusters F-(H2O)n(n=14)

ZHANG Man, LI Ru-Jiao, WU Di, SUN Xiao-Ying, LI Zhi-Ru, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2004-07-21 Online:2005-03-10 Published:2005-03-10

PDF (PC)

摘要： 用MP2方法得到F-(H2O)n(n=1～4)体系的优化几何结构.依据优化结构计算偶极矩μ0、极化率α0、各向异性极化率Δα和一阶超极化率β0,研究了基组效应.讨论了溶剂水分子数、溶剂水分子排布及溶剂层数变化诸因素对体系超极化率等性质的影响.

关键词: 从头计算, 非线性光学(NLO)性质, F-(H2O)n(n=1～4)

Abstract: Using ab initio calculations, the optimized geometries of the F-(H2O)n(n=14) were obtained at MP2/aug-cc-pVDZ level. The static dipole moments(μ0), polarizabilities(α0), anisotropy polarizabilities(Δα) and first hyperpolarizabilities(β0) of F-(H2O)n(n=14) were investigated with 6-311++G(d), 6-311++G(2d,2p) and 6-311++G(2df,2p) basis sets at MP2 level. The relationships between above physical properties and water molecular number were discussed.

Key words: Ab initio, NLO properties, F-(H2O)n(n=14)

中图分类号: 

TrendMD: