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Classification of VxOyq Clusters by △=2y+q-5x
Vanadium oxide cluster Ground state structure Density functional calcula-tion Oxidation index Bonding character
2012/4/5
Vanadium oxide clusters VxOyq (x≤8, q=0,±1) are classified according to the oxidation index (△=2y+q-5x) of each cluster. Density functional calculations indicate that clusters with the same oxidation ...
Photodissociation and Density Functional Calculations of Small VmOn+ Clusters
Mass spectrometry Mass-selection Photodissociation Vanadium oxide cluster
2012/4/5
Oxygen-poor vanadium oxide clusters, V2On+ (n=1, 2), V3On+ (n=1, 2, 3), and V4O3+, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geom...
Proposal of an Amide-Directed Carbocupration Mechanism for Copper-Catalyzed meta-Selective C-H Arylation of Acetanilides by Diaryliodonium Salts
C bond activation Carbocupration Copper catalysis Density functional theory Selectivity
2012/4/5
We examined the puzzling mechanism for Cu-catalyzed meta-C-H arylation reaction of anilides by diaryliodonium salts through systematic theoretical analysis. The previously proposed anti-oxy-cupration ...
Photoelectron Imaging of AgOCH3- and Ag-(CH3OH)x (x=1, 2)
Silver methanol complex Solvation Photoelectron imaging Density functional calculation
2012/4/5
The AgOCH3- and Ag-(CH3OH)x (x=1, 2) anions are studied by photoelectron imaging as well as ab initio calculations. The adiabatic and vertical detachment energies (ADE and VDE) of AgOCH3- are determin...
Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer
Triplet excitation energy transfer Constrained density functional theory Mar-cus formula Wavepacket diffusion method
2012/4/5
Triplet-triplet energy transfer in fluorene dimer is investigated by combining rate theories with electronic structure calculations. The two key parameters for the control of energy transfer, electron...
延迟基因开关体系的稳定性及转变动力学
基因开关 延迟 前向流采样
2012/4/5
对延迟基因开关体系的稳定性及转变动力学进行了系统的研究．通过前向流采样及延迟随机模拟方法，获得了相空间稳态分布、转变路径和速率以及转变态系综的分布等信息．数值结果表明，基因开关体系中的延迟会减小稳态之间的间距，增大体系在转变态的布居．此外，转变速率也会随着延迟时间的增大单调增加，这些现象都说明延迟会削弱双稳基因开关体系的稳定性．转变路径由两种转录因子蛋白质的总的粒子数的差和操纵子位点的状态来描述，...
Hydrothermal Synthesis and Field Enhancement Behavior of ZnO Nanorods Pattern
Heterogeneous nucleation ZnO nanorods pattern Selective growth Field enhancement
2012/4/5
We provide a new way to prepare ZnO nanorods pattern from the solution composed of hexamethylenetetramine (HMT) and Zn(NO3)2. The substrate is ITO substrate covered by well ordered Au islands. Since A...
Isotopic Effects on Stereodynamics for Ca+HCl, Ca+DCl, and Ca+TCl Reactions
Isotopic effect Stereodynamics Quasi-classical trajectory Vector correlation
2012/4/5
The vector correlations in Ca+HCl, Ca+DCl, and Ca+TCl reactions have been investigated by means of the quasi-classical trajectory calculations on PES constructed by means of multireference configurati...
2-溴丁烷光解离的离子速度成像方法
离子速度成像 光解离
2012/4/5
用离子速度成像结合共振增强多光子电离技术研究了2-溴丁烷在233.62和233.95 nm的光解离动力学. 从离子速度图像确定了光解产物Br和Br*碎片的速度分布和角度分布. Br和Br¤速度分布中包含的两个高斯分量是来自于2-溴丁烷在约234 nm处的两个独立的光解离反应通道. 高能的高斯分量对应于沿着C-Br伸缩模式的直接解离，低能的高斯分量对应于弯曲振动和C?Br伸缩振动耦合形成的排斥模式的...
拉曼散射在共振及近共振时的条件：广义短时间近似
共振拉曼 散射持续时间 已三烯 短时间近似
2012/4/5
研究了频率失谐时共振拉曼散射的动力学过程．当入射光子能量远离共振吸收能量时，时域内的失相使散射过程变快．这使得频率失谐如同照相机的快门功能，具有规律的散射持续时间，为普通的稳态测量提供了控制散射时间的有效工具．基于这个理论对两个多模式模型系统以及反式-1,3,5-己三烯和鸟嘌呤-胞嘧啶Watson-Crick碱基对分子的共振拉曼光谱进行了研究．除了这些特殊的物理效应，快散射机制可以简化光谱，同时使...
Photophysical Property of Photoactive Molecules with Multibranched Push-Pull Structures
Branched intramolecular charge transfer molecule Fluorescence decay Fem-tosecond time-resolved stimulated emission fluorescence depletion Steady-state excitation anisotropy
2012/4/5
The structure-property characteristics of a series of newly synthesized intramolecular charge-transfer (ICT) compounds, single-branch monomer with triphenylmethane as electron donor and 2,1,3-benzothi...
Symmetric Rotating Wave Approximation for the Generalized Single-Mode Spin-Boson System
spin boson, Rabi Hamiltonian, two photon, Jaynes Cummings model, qubit oscillator, dimer oscillator, rotating wave approximation
2011/9/14
The single-mode spin-boson model exhibits behavior not included in the rotating wave approximation (RWA) in the ultra and deep-strong coupling regimes, where counter-rotating contributions become impo...
Quantum Mechanics Rate Constant for the N+ND Reaction
Nonadiabatic quantum dynamical calculation N+ND→N2+D reaction Rate constant
2012/4/5
We present nonadiabatic quantum dynamical calculations on the two coupled potential en-ergy surfaces (12A′ and 22A′) [J. Theor. Comput. Chem. 8, 849 (2009)] for the reaction. Initial state-resolved re...
Heterogeneous Uptake of Hydrogen Peroxide on Mineral Oxides
Kinetics Hydrogen peroxide Heterogeneous uptake Atmospheric lifetime
2012/4/5
The interaction of mineral oxides (α-Al2O3, MgO, Fe2O3, and SiO2) with hydrogen peroxide was investigated using the Knudsen cell reactor. The initial reactive uptake coefficients for the commercially ...
Ultrafast Dynamics Through Conical Intersections in 2,6-dimethylpyridine Studied with Time-resolved Photoelectron Imaging
2 6-dimethylpyridine Photoelectron imaging Conical intersection Internal conversion Time-resolved spectroscopy
2012/4/5
The ultrafast dynamics through conical intersections in 2,6-dimethylpyridine has been stud-ied by femtosecond time-resolved photoelectron imaging coupled with time-resolved mass spectroscopy. Upon abs...