搜索结果: 1-15 共查到“知识库 分子光谱学”相关记录41条 . 查询时间(1.111 秒)
基于等离激元纳腔的单颗粒稀土掺杂纳米晶上转换发光光谱调控
上转换纳米晶 等离激元纳腔 光谱调控 纳米操纵
2022/3/24
基于分子筛模板的银/硅铝无定形结构复合材料的合成及光谱性质
银纳米颗粒 硅铝无定形结构 分子筛 微波还原
2022/3/22
在乙腈中,用摩尔比为1∶1的1,2-苯二硫醇(H2bdt)或3,6-二氯-1,2-苯二硫醇(H2bdtCl2)与(Et4N)2[MoIVO (S4)2]进行取代反应,得到单硫烯钼(IV)氧化合物(Et4N)2[MoO (S4)(bdtX2)](X=H,1;X=Cl,2)。在热的乙腈中,用摩尔比为1∶1的1,2-芳二硫醇继续与化合物1和2反应,得到双硫桥联的双核钼(V)化合物(Et4N)2[Mo2O...
First Order Phase Transition of a Long Polymer Chain
First Order Phase Transition Long Polymer Chain
2010/11/17
We consider a model consisting of a self-avoiding polygon occupying a variable density of the sites of a square lattice. A fixed energy is associated with each 90◦-bend of the polygon. We use a ...
Dynamic Characteristics of the Low-Temperature Decomposition of the C20 Fullerene
the Low-Temperature Decomposition the C20 Fullerene
2010/11/17
A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dy...
First-principles investigation of dynamical properties of molecular devices under a steplike pulse
First-principles investigation dynamical properties of molecular devices
2010/11/22
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states ...
The behavior of many quantum systems strongly depends on their interaction with the
environment. The dissipative processes induced by interaction with the environment have
a broad area of applicatio...
Ultrafast Molecular Imaging by Laser Induced Electron Diffraction
Ultrafast Molecular Imaging by Laser Electron Diffraction
2010/10/21
We address the feasibility of imaging geometric and orbital structure of a polyatomic molecule
on an attosecond time-scale using the Laser Induced Electron Diffraction, LIED, technique [T. Zuo et al....
本文介绍了以ARM处理器 S3C44B0为核心、利用红外光谱原理对大气有害气体浓度进行监测的实时在线检测系统。通过对测试原理和方法的充分论证之后,设计了气体浓度检测的红外传感器。开发了以S3C44B0为核心,包括A/D转换模块、LCD液晶显示模块、RS485通讯模块等在内的ARM中央硬件处理平台。与传统的同类传感器相比,具有响应速度快、重复性好、高精度等优点。实验表明:测试精度可达到5ppm,可以...
在DFT-B3LYP/6-311++G**水平上,计算获得3,6-二氨基-1,2,4,5-四嗪-1,4-二氧化物(LAX-112)与氟化氢(HF)超分子体系势能面上3种全优化几何构型。经基组叠加误差(BSSE)和零点能(ZPE)校正,求得LAX-112与HF分子间的最大相互作用能为-34.41kJ/mol。超分子体系中的电子均由LAX-112向HF转移。用自然键轨道(NBO)分析揭示了分子间的相互...
Open charm meson spectroscopy: Where to place the latest piece of the puzzle
meson spectroscopy $c{\bar s}$ meson $D_{sJ}(3040)$
2010/3/15
We discuss how to classify the $c{\bar s}$ meson $D_{sJ}(3040)$ recently discovered by the BaBar Collaboration. We consider four possible assignments, together with signatures useful to distinguish am...
O2+阳离子第二负带系(A2Πu -X2Πg)(5,21)带的激光光谱
O2+分子离子 第二负带系 分子常数
2009/11/2
采用光外差-速度调制分子离子吸收光谱技术,在近红外波段11 387~11 800 cm-1范围内,首次对O2+第二负带(A2Πu -X2Πg)(5,21)带进行测量和分析.采用有效Hamilton量,在非线性最小二乘意义上拟合获得了该振动带下态精确的分子常数.
直流脉冲放电产生SO分子束:A'3→X3∑-跃迁
SO自由基 分子常数 禁戒跃迁
2009/11/2
采用直流脉冲高压对SO2/He(配比1:99,总压强3.0×105Pa)混合气体放电产生SO超声分子束,SO自由基由电离其前体SO2再解离而形成.发射光谱中350~500 nm波长范围的电子振动谱标识为SO(A'3→X3∑-)跃迁,通过对实验谱线拟合,获得了该跃迁的带源ν00 = 29524(8) cm-1,SO(A'3Δ)的光谱常数ω'e = 742(6) cm-1, ω'eχ'e = 5.9...
IrR(CO)(PH3)2(mnt)配合物的基态和激发态结构及光谱性质的 理论研究
Ir配合物 激发态 溶剂化效应 TD-DFT
2009/10/15
应用MP2和CIS方法分别优化了IrR(CO)(PH3)2(mnt) [mnt=maleonitriledithiolate; R=H (1), CH3 (2), Br (3)]系列配合物的基态和激发态几何结构. 使用TD-DFT方法计算了配合物的吸收和发射光谱. 计算结果表明: 配合物1~3在430, 435及439 nm处的最低能吸收均为ILCT/LLCT/MLCT混合跃迁性质, 它们的最低能...
采用MP2和DFT方法优化一系列d10-d8配合物, [MM’(CN)2(PH2CH2PH2)2]+[M=AuI, M′=PtII (1), PdII (2), NiII (3); M’=PtII, M=AgI (4), CuI (5)]的基态结构, 其中BH&H方法得到的金属间距离最接近相应的实验值. 对于经典Au-Pt配合物: 使用多种方法优化[AuPt(CN)2(PMe2CH2PMe2)2]...