首页> 美国政府科技报告 >Ionic Radical Theory of Crystalline Electro-Optical and Nonlinear Optical Effects. II. Calculation of Second Harmonic Generation Coefficient of alpha -LiIO sub 3 Crystal Using (IO Sub 3 ) exp -1 Radical Molecular Orbitals

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Ionic Radical Theory of Crystalline Electro-Optical and Nonlinear Optical Effects. II. Calculation of Second Harmonic Generation Coefficient of alpha -LiIO sub 3 Crystal Using (IO Sub 3 ) exp -1 Radical Molecular Orbitals

机译：结晶光电子和非线性光学效应的离子自由基理论。 II。利用（IO sub 3）exp -1自由基分子轨道计算α-LiIO sub 3晶体的二次谐波产生系数

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An (IO sub 3 ) exp -1 ionic radical model is proposed for the SHG effect of iodate crystals. The SHG coefficient for alpha LiIO sub 3 is calculated using (IO sub 3 ) exp -1 radical molecular orbitals and the calculated value agrees well with experimental data. It is concluded that the SHG effect of iodate crystals is primarily determined by (IO sub 3 ) exp -1 radicals and its covalent orbitals. In the (IO sub 3 ) exp -1 ion, the major contribution to the SHF effect is from the isolated electron orbital of iodine and the 2 sigma > 2py > orbitals of oxygen. (ERA citation 07:004802)

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Chen, C.;
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年度 1977
页码 p.1-16
总页数 16
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Iodates; Lithium compounds; Crystals; Harmonics; Ions; Molecular orbital method; Radicals;

机译：碘化物;锂化合物;晶体;谐波;离子;分子轨道法;自由基;

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1. Absolute and relative nonlinear optical coefficients of KDP, KD*P, BaB/sub 2/O/sub 4/, LiIO/sub 3/, MgO:LiNbO/sub 3/, and KTP measured by phase-matched second-harmonic generation [J] . Eckardt R.C., Masuda H. IEEE Journal of Quantum Electronics . 1990,第5期

机译：通过相位匹配二次谐波生成测量的KDP，KD * P，BaB / sub 2 / O / sub 4 /，LiIO / sub 3 /，MgO：LiNbO / sub 3 /和KTP的绝对和相对非线性光学系数
2. LiMII(IO3)(3) (M-II=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of alpha-LiIO3 [J] . Angewandte Chemie . 2019,第48期

机译：Limii（IO3）（3）（M-II = Zn和Cd）：来自α-LiiO3的可调结构模型的两个有前途的非线性光学晶体
3. Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations [J] . Luminita C. Jitariu, Lee D. Jones, Struan H. Robertson, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第41期

机译：通过变分过渡态理论对1-戊基自由基进行单分子分解/异构化的热速率系数：从头算和直接动力学计算
4. Research on Parallel Computing Algorithm of the Second Harmonic Generation Coefficients of Nonlinear Optical Crystals Based on MPI [C] . Liu Rong, Zhang Yongfan, Wang Meiqing 2012 11th International Symposium on Distributed Computing and Applications to Business, Engineering amp; Science. . 2012

机译：基于MPI的非线性光学晶体二次谐波产生系数的并行计算算法研究
5. Optimization of effective nonlinear coefficients for second-harmonic generation in molecular crystals [O] . White, K.M., Eckhardt, Craig J. 1987

机译：分子晶体二次谐波产生的有效非线性系数的优化
6. Ionic Radical Theory of Crystal Electro-Optical and Nonlinear Optical Effects. I. Computation of BaTiO sub 3 Crystal Electro-Optical and Harmonic Generation Coefficients by Using a Distortion Model of the Oxygen Octahedron [R] . Chungtian, C. 1976

机译：晶体电光与非线性光学效应的离子自由基理论。 I.利用氧八面体的畸变模型计算BaTiO sub 3晶体电光和谐波产生系数

Ionic Radical Theory of Crystalline Electro-Optical and Nonlinear Optical Effects. II. Calculation of Second Harmonic Generation Coefficient of alpha -LiIO sub 3 Crystal Using (IO Sub 3 ) exp -1 Radical Molecular Orbitals

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