云南高校图书馆联盟文献共享服务平台- 国家自然科学基金(20573114)

国家自然科学基金(20573114): 作品数：10被引量：3H指数：1; 导出分析报告; 相关作者：刘彩萍吴克琛刘萍莽朝永杨颖更多>>; 相关机构：中国科学院福建物质结构研究所大理学院更多>>; 相关期刊：《Chinese Physics B》《Chinese Journal of Structural Chemistry》《分子科学学报》《化学学报》更多>>; 相关主题：HYPERPOLARIZABILITIESDENSITY_FUNCTIONAL_THEORYTDDFT密度泛函理论DONOR更多>>; 相关领域：理学更多>>

轴手性双蒽醌的分子结构与电子圆二色谱的密度泛函研究被引量：1: 《分子科学学报》2013年第2期124-129,共6页杨颖刘光明刘彩萍莽朝永吴克琛; 国家自然科学基金资助项目(20573114);云南省教育厅基金资助项目(07Z11621);大理学院引进人才科研启动基金(KY421040); 采用从头算密度泛函理论方法,计算了具有轴手性结构的3种双蒽醌分子的电子圆二色谱(ECD),分析了谱带的电子起源以及谱带与分子结构之间的关系.计算结果表明,由于在2,2′位置上的OH取代,导致2个蒽醌基平面之间的不同旋转二面角,使ECD谱...; 关键词：双蒽醌手性电子圆二色谱密度泛函理论

Density functional study on chirospectra of hydrogen-bonded systems X^-(H_2O)_3(X=F,Cl,Br,I): 《Chinese Physics B》2010年第4期229-238,共10页莽朝永李珍贵吴克琛; Project supported by the Scientific Foundation of Education Department of Yunnan Province of China (Grant No. 07Z11621);the Innovation Foundation for New Researchers in Dali University (Grant No. KY421040);the National Natural Science Foundation of China (Grant No. 20573114); This paper calculates the molecular structures, infrared, Raman, circular dichroism spectra and optical rotatory powers of some hydrogen-bonded supramolecular systems as a cyclic water trimer, （H2O）3 and its pyramid...; 关键词：water cluster HYDROGEN-BOND vibrational circular dichroism infrared spectra density functional theory

TDDFT Study on the Electronic Excitations and First Hyperpolarizabilities of Mixed-metal Carbonyl Clusters W_2Ir_2(μ-L)(CO)_8(η～5-C_5H_4Me)_2(L=dppe/dppf): 《Chinese Journal of Structural Chemistry》2009年第1期99-105,共7页李福君洒荣建吴克琛; Supported by the National Natural Science Foundation of China (20573114);the MOST (2006DFA43020);Natural Science Foundation of Fujian Province (2006F3133); Mixed-metal carbonyl clusters of W2Ir2（CO）10（η^5-C5H4Me）2 1 and W2Ir2（μ-L）（CO）8（η^5-C5H4Me）2 （L = dppe 2, dppf 3） have been studied by TDDFT method focusing on their electronic and nonlinear optical pro...; 关键词：TDDFT UV-vis spectrum transition metal nonlinear optical

Ligand-controlled First Hyperpolarizabilities of a Series of Tetrahedral Iridium Clusters Ir_4(CO)_9L: a TDDFT Study: 《Chinese Journal of Structural Chemistry》2009年第1期106-112,共7页李福君洒荣建吴克琛; Supported by the National Natural Science Foundation of China (20573114);the MOST (2006DFA43020);Natural Science Foundation of Fujian Province (2006F3133 and 13071062); A series of tetrahedral iridium carbonyl clusters coordinated by systematically varied series of ligands have been studied by TDDFT method focusing on their electronic and non- linear optical properties. The clusters ...; 关键词：TDDFT UV-vis spectrum iridium duster nonlinear optical

Theoretical Investigations of Nonlinear Optical Properties of Transition Metal Cluster Anions: 《Chinese Journal of Structural Chemistry》2008年第8期955-966,共12页刘彩萍洒荣建莽朝永李巧红李福君吴克琛; the National Natural Science Foundation of China (No. 20573114);Foundation of Fujian Province (No. 2006F3133); In the framework of density functional theory （DFT）, the electronic excitations and nonlinear optical （NLO） properties of six binuclear transition metal cluster anions with the formula of [Ch2M-（μ-Ch）2-M＇CN]^...; 关键词：transition metal cluster anions density functional theory electronic excitation spectra HYPERPOLARIZABILITY element substituting effect solvent effect

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores and New Applications of BLA in Determining Molecular First Hyperpolarizabilities: 《Chinese Journal of Structural Chemistry》2008年第7期812-818,共7页廖荣宝刘彩萍洒荣建李福君和建刚吴克琛; the National Natural Science Foundation of China (20573114);the MOST projects of 2004CB720605and 2006DFA403020; We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-accep...; 关键词：one-dimensional donor-bridge-acceptor chromophores ground-state dipole moment static first hyperpolarizability bond length alteration

有机及金属有机苯乙炔树状分子体系的非线性光学性质的理论研究被引量：2: 《化学学报》2008年第7期729-737,共9页刘彩萍刘萍吴克琛; 国家自然科学基金(Nos.20173064,20573114和90203017);国家科技部(No.2004CB720605)资助项目; 应用密度泛函理论研究了一系列有机及金属有机苯乙炔树状分子的激发态性质和非线性光学性质.计算的电子吸收光谱显示这些树状分子均在低能区域有一个最强的吸收;此外,金属有机体系的吸收光谱和有机体系相比发生了明显的红移.非线性光学...; 关键词：密度泛函理论有机苯乙炔树状分子金属有机苯乙炔树状分子激发态性质非线性光学性质

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores: 《Chinese Journal of Structural Chemistry》2008年第6期724-732,共9页廖荣宝刘彩萍洒荣建李福君和建刚吴克琛; supported by the National Natural Science Foundation of China (20573114);the MOST projects of 200CB720605 and 2006DFA403020; The ground-state dipole moments and second-order nonlinear optical （NLO） properties of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures have been investigated by using ...; 关键词：one-dimensional donor-bridge-acceptor chromophores ground-state dipole moment static first hyperpolarizability electrostatic interaction

Ligand Effects in Dinitrogen Hydrogenation of Binuclear Zirconium Complexes: 《Chinese Journal of Structural Chemistry》2008年第2期238-244,共7页LIU Cai-Ping WU Ke-Chen; Supported by the National Natural Science Foundation of China (No. 20573114);MOST Project of 2006DFA43020 and 2007CB815307; In this work, we report a theoretical exploration of the ground-state electronic structures and molecular vibrational properties of a series of binuclear zirconium complexes in the framework of density functional theo...; 关键词：density functional theory binuclear zirconium complexes electronic structure vibrational properties dinitrogen hydrogenation

Theoretical Investigation of Nonlinear Optical Properties of Organicand Transition Metal Hybrid Azobenzene Dendrimers: 《Chinese Journal of Structural Chemistry》2008年第1期25-34,共10页刘彩萍刘萍吴克琛; This work was supported by the National Natural Science Foundation of China (No. 20573114 and 90203017);the MOST Projects of 2004CB720605 and 2006DFA43020; In this work, we report a theoretical exploration of the responses of organic azobenzene dendrimers. The polarizabilities, the first and second hyperpolarizabilities of the azobenzene monomers （GO）, and the first, s...; 关键词：azobenzene dendrimer HYPERPOLARIZABILITIES transition metal hybrid ZINDO TDDFT NLO charge transfer excitation energy

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