Molecular Design for Octupolar Nonlinear Optical Systems: An ab Initio Study of First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted Triazines

Weihua Zhu; Guo-shi Wu

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Molecular Design for Octupolar Nonlinear Optical Systems: An ab Initio Study of First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted Triazines

机译：八极非线性光学系统的分子设计：对称杂芳族取代的三嗪类化合物的首次超极化的从头算研究。

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An ab initio coupled perturbed Hartree-Fock study has been performed to investigate the hyperpolarizabilities #beta# of a series of heteroaromatic-substituted sym-triazines in the frame of a tensorial formalism.

机译：从头开始进行了扰动的Hartree-Fock耦合研究，以研究张量形式主义框架中一系列杂芳族取代的三嗪类化合物的超极化性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第41期|共7页
作者
Weihua Zhu; Guo-shi Wu;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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专利

1. Molecular Design for Octupolar Nonlinear Optical Systems: An ab Initio Study of First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted Triazines [J] . Weihua Zhu, Guo-shi Wu The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第41期

机译：八极非线性光学系统的分子设计：对称杂芳族取代的三嗪类化合物的首次超极化的从头算研究。
2. An ab initio study of the first hyperpolarizabilities of octupolar substituted triazines: electron correlation, solvent effect and frequency dispersion [J] . Zhu WH., Wu GS. Chemical Physics Letters . 2002,第1a2期

机译：从头开始研究八极取代三嗪的第一个超极化性：电子相关性，溶剂效应和频率色散
3. Molecular Design for Organic Nonlinear Optics: Polarizability and Hyperpolarizabilities of Furan Homologues Investigated by Ab Initio Molecular Orbital Method [J] . Kenji Kamada, Minoru Ueda, Hidemi Nagao, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第20期

机译：有机非线性光学的分子设计：从头算分子轨道方法研究的呋喃同系物的可极化性和超极化性
4. Ab initio molecular design of third-order nonlinear optical susceptibilities of polysilanes [C] . Tomoyuki Hamada, Hitachi, Ltd., Polymer Photonic Devices . 1998

机译：聚硅烷三阶非线性光学磁化率的从头算分子设计
5. Conceptual design of a miniature DMFC system and ab-initio molecular dynamics study of reactant adsorption on cathode platinum catalyst. [D] . Tang, Xudong. 2005

机译：微型DMFC系统的概念设计和从头开始的分子动力学研究，反应物吸附在阴极铂催化剂上。
6. Optical solitons in media with focusing and defocusing saturable nonlinearity and a parity-time-symmetric external potential [O] . Pengfei Li, Dumitru Mihalache, Boris A. Malomed -1

机译：具有聚焦和散焦饱和非线性和奇偶时间对称外部电势的介质中的光孤子
7. Ultralarge Hyperpolarizability Twisted p-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies [O] . -1

机译：UltraRarge高分子化性扭曲的P型电子系统电光发色团：合成，固态和溶液相结构特征，电子结构，线性和非线性光学性质，以及计算研究
8. MNDO Calculations of Molecular Electric Polarizabilities, Hyperpolarizabilities, and Nonlinear Optical Coefficients [R] . Yamaguchi, Y., Dewar, M. J. S., Suck, S. H. 1978

机译：mNDO分子电极化率，超极化率和非线性光学系数的计算

Molecular Design for Octupolar Nonlinear Optical Systems: An ab Initio Study of First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted Triazines

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