| 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 |
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| 引用本文： | 张蛮,李茹姣,吴迪,孙晓颖,李志儒,孙家锺. 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[J]. 高等学校化学学报, 2005, 26(3): 515-517 |
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| 作者姓名： | 张蛮 李茹姣 吴迪 孙晓颖 李志儒 孙家锺 |
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| 作者单位： | 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 |
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| 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.
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| 关 键 词： | 从头计算 非线性光学(NLO)性质 F-(H2O)n(n=1～4) |
| 文章编号： | 0251-0790(2005)03-0515-03 |
| 收稿时间： | 2004-07-21 |
Ab initio Study on the Dipole Moments, Polarizabilities and First Hyperpolarizabilities of Fluoride-water Clusters F-(H2O)n(n=1-4) |
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| ZHANG Man,LI Ru-Jiao,WU Di,SUN Xiao-ying,LI Zhi-Ru,SUN Chia-Chung. Ab initio Study on the Dipole Moments, Polarizabilities and First Hyperpolarizabilities of Fluoride-water Clusters F-(H2O)n(n=1-4)[J]. Chemical Research In Chinese Universities, 2005, 26(3): 515-517 |
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| Authors: | ZHANG Man LI Ru-Jiao WU Di SUN Xiao-ying LI Zhi-Ru SUN Chia-Chung |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China |
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| 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. |
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| Keywords: | Ab initio NLO properties F-(H_2O)_n(n=1_4) |
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