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新型复合物Li…HF,Li…FH,Li…H₂O和Li…NH₃的一阶超极化率的从头算理论研究

Ab initio study of the large first hyperpolarizability of new complexes Li…HF,Li…FH,Li…NH₃ and Li…H₂O

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【Author】 WANG Hong-tao1,ZHENG Zhi-ren2,LI Yan1,WANG Bing-qiang3,LI Zhi-ru3(1.Department of Physics,College of Science,China University of Mining and Technology,Xuzhou 221008,China;2.Center for Condensed Matter Science and Technology,Harbin Institute of Technology,Harbin 150006,China;3.State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130012,China)

【机构】中国矿业大学理学院物理科学与技术系；哈尔滨工业大学理学院凝聚态科学与技术中心；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；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徐州221008；哈尔滨150006；徐州221008；长春130012；

【摘要】在MP2/6-311++G(2df,2pd)水平上优化得到了几种小型碱金属—极性分子复合物的结构,利用有限场方法[HF,MP2,MP3,MP4(SDQ)]在15种基组上分别计算了它们的偶极矩(μ),极化率(α0),各向异性极化率(Δα)和一阶超极化率(β0).在MP4(SDQ)/6-311++G(2df,2pd)理论水平上,各复合物分子一阶超极化率分别为:Li…HF,β0=3957.575 a.u.;Li…FH,β0=12939.614 a.u.;Li…NH3,β0=34881.899a.u.;Li…H2O,β0=39820.410 a.u..而分子HF,NH3,H2O的一阶超极化率的值分别为1.224 a.u.,35.560 a.u.,20.130 a.u..结果表明,复合物分子中的额外电子对分子非线性光学性质有巨大的贡献.更多还原

【Abstract】 Four structures of the alkali-metal-polar molecule complexes are obtained by MP2/6-311++G(2df,2pd) method.The dipole moment(μ),the mean(α0),the anisotropy of the polarizability(Δα)and the first hyperpolarizability(β0)for the complexes have been calculated in finite-field approach,with the 15 basis sets at four levels of theory [HF,MP2,MP3 and MP4(SDQ)].The first hyperpolarizibilities calculated at the MP4(SDQ)/6-311++G(2df,2pd) level are:β0=3957.575a.u. for Li…HF;β0=12939.614a.u.for Li…FH;β0=34881.899a.u.for Li…NH3;andβ0=39820.410a.u.for Li…H2O.While β0 of HF,NH3 and H2O molecule are only 1.224a.u.,35.560a.u.,20.130a.u.,respectively(0.0 a.u.for Li atom).The result show that the extra electron in complexes contributes very great nonlinear optical property for the molecule.更多还原