Nature of the ∧ and the F Matrix in the Calculation of Force Constants of Molecular Vibration 分子振动力常数计算中的∧矩阵和f矩阵的性质
Localized molecular vibration induced by the amplitude and phase modulated lasers 激光的振幅和位相调制诱导分子的局域模振动
Raman spectrum is about to molecular vibration and rotation, because Raman spectrum is involved in molecular structure, the information of molecular structure can be got by the investigation of molecular Raman spectrum. 拉曼光谱属于分子的振动和转动光谱,由于其与分子结构有关,所以研究分子的拉曼光谱可以得到分子结构的信息。
Raman spectroscopy is a very important analysis tool on studying material structure especially crystal structure, phase transition, molecular vibration and rotation spectra; 拉曼光谱在研究物质结构特别是晶体结构与相变以及分子振动、转动光谱方面是一种非常重要的分析手段;
Relativistic correction of molecular vibration energy level 分子振动能级的相对论修正
Energy depositions produced by both electrons and molecular vibration were also discussed. 讨论了电子、分子振动的总能量沉积的深度分布。
Thereafter based on molecular vibration theory, the relationship between the characteristic peak of infrared spectrum and the bond angle is obtained, and the relational expression among the bond angle, molecular volume and the refractive index is derived. 基于分子振动理论,得出了光纤玻璃红外光谱特征峰与Si-O-Si键角的本质关联,并推导了键角、分子体积和折射率间的关系表达式;
A New Method of Synthesis of Localized Molecular Vibration State 一种合成分子局域模振动态的新方法
From Raman spectrums, we found that some molecular vibration frequencies are shifted by mixing. 同时,在混合溶液的喇曼散射谱中发现了分分子某些振动模式频率因混合而移动的现象。
General Principles and Methods to Solve the Problem of Molecular Vibration on Group Theory 群论解决分子振动问题的一般原理和方法
This work puts forward the concept of molecular vibration fingerprint. 本章提出了分子的振动指纹的概念。
In this paper Raman spectroscopy was used to study the molecular vibration of borate minerals. 本文利用激光喇曼光谱研究了不同类型的硼酸盐矿物,讨论了它们的谱带特征及其归属。
Density Functional Theory ( DFT) can calculate molecular vibration spectrum by means of the method based on approximately energy density function. Contrasting with Hartree-Fock, DFT can calculate larger complex matrix for its smaller calculation amounts. 密度泛函理论(Densityfunctionaltheory,DFT)以近似能量密度泛函为基础建立的方法可以对分子振动光谱进行理论上的计算,其计算量比从头计算方法小得多,可以计算大的复杂体系。
A Finite Difference Time Domain ( FD-TD) method applied in the quantum calculation for the molecular vibration of diatomics is described. 描述了将时域有限差分法应用于双原子分子振动能级的量子力学计算的方法。
The application of the Finite-Difference-Time-Domain method in the calculation for the molecular vibration of diatomics 时域有限差分法对双原子分子振动光谱计算的应用
By theoretical analysis for molecular vibration spectrum, coating model and absorptance addition, a coating material composed of binding agent, dye and filler is developed. 运用分子振动光谱、红外涂层模型和红外吸收系数迭加性等理论,对所选择的粘合剂、颜料和填料及其配制成的远红外涂料进行了详细的实验研究。
In this paper a relativistic correction of molecular vibration energy level was obtained by solving relative Klein-Gordon equation of the oscilator by means of Lindstedt-Poincare 'method. 本文借助于Lindstedt-Poincare方法求解了振子所相应的Klein-Gordon方程,从而得到了分子振动能级的相对论修正。
A Quantitative Relationship Between pK_a and Molecular Vibration Intrinsic Frequency of Nonmetal Binary Hydrides 非金属二元氢化物分子振动固有频率与pKa常数的定量关系
The structure and properties ( molecular vibration, thermodynamics, activity and stability) of 2,2-dihydroxymethylbutanal ( DMB) were studied by DMol~ 3.And the parameters of the geometry, atomic net charges, and the atomic frontier electron densities were obtained. 采用DMol3程序对2,2-二羟甲基丁醛(DMB)的结构和性质(振动频率、热力学、反应活性及稳定性)进行了理论研究。得到了分子的几何构型和各原子上的电荷分布以及前沿分子轨道能级。
To solve the problem of molecular vibration on group theory is an important application of it in chemistry. 用群论方法处理多原子分子的振动问题,是群论在化学中的一个重要应用。
Laser-induced Localized Molecular Vibration and Its Application in Controlling Chemical Reaction 激光诱导分子的局域化振动及其在控制化学反应中的作用
Relationship Between Two Kinds Of Force Constant In Molecular Vibration 分子振动中二类力常数的关系
The Electrophilic and Electrophobic Effect in Molecular Vibration Spectra 分子振光谱中的吸电子效应和供电子效应
But all these calculations did not give a molecular vibration mode and frequency, so we used semi-empirical potential molecular dynamics method to study the vibrational properties of uracil molecules. 但所有的这些计算中并未给出分子的振动模式和频率,因此我们采用半经验势分子动力学方法研究了尿嘧啶分子的振动性质。
The Raman spectrum belongs to the molecular vibration spectrum, provides the unique "fingerprint" information of molecular, and may apply in the fields of biological interaction analysis, disease diagnosis, analytical chemistry and so on. 位曼光谱属于分子振动光谱。它能够提供分子特有的指纹信息,因而可应用于生物分子探测,疾病诊断和化学分析等领域。
The distributions of electron density, electron excited temperature and molecular vibration temperature of a single micro-discharge filament in needle-plate dielectric barrier discharge are measured from glass plate to metal needle. 实验对针-板介质阻挡放电单个微放电通道内振动温度、电子激发温度和电子密度空间分布进行了测量。
In the optimized spatial molecular structures, the vibration frequency and the coupling strength were calculated and the molecular vibration spectrum was obtained through the convolution calculation of the normal distribution function. 在优化的立体结构中,计算奶香味分子的振动频率和耦合强度,通过正态分布函数卷积计算以后得到分子的振动谱图。
The near infrared spectroscopy mainly produced by molecular vibration frequency within the group absorption and frequency absorption harmony, and only hydrogen-containing functional groups such as C-H, N-H, S-H, and O-H 'stretching vibration can be detected. 近红外光谱主要由分子内基团振动的倍频吸收和合频吸收产生,只有含氢官能团如C-H,N-H,S-H和O-H的伸缩振动才能被检测到。
Raman spectroscopy is a kind of spectrum method in study of molecular vibration and rotation; As the fingerprint spectra of the characterization of molecular vibrational levels, the technology apply to physical and chemical, biological medicine, material the field. 拉曼光谱是研究分子振动、转动的一种光谱方法,它作为表征分子振动能级的指纹光谱,被广泛应用于物理学,化学,生物医学等众多科研领域。
Circulant matrices is a kind of important structured matrices which arise in many ar-eas of image reconstruction, coding theory, signal processing, molecular vibration and applied mathematics. 循环矩阵类是一类特殊的结构矩阵,这类矩阵在图像重建,编码理论,信号处理,分子振动和应用数学等领域都有着广泛的应用。