The Application of the Group Theory Method to the Calculation of the Vibrational Spectrum of C_ ( 60 ) Molecule

C（60）分子 振动 谱计算中群论方法的应用

Synthesis and vibrational spectrum studies of rare earth complexes with cyclohexane carboxylic acid

稀土环己烷酸配合物合成及 振动 光谱研究

Calculation for Stretching Vibrational Spectrum of D 2O by Nonlinear Quantum Theory

重水 分子伸缩 振动 谱的非线性量子理论计算

Group theory principles are applied to the calculation of the vibrational spectrum of C_ ( 60 ) molecule . The reduction problem of the dynamical matrix is completely solved . In addition an effective method of the nonlinear fitting is proposed .

将群论原理用于C（60）分子 振动 谱的计算，彻底解决了动力学矩阵的降阶问题，并提出了一种非线性拟合的有效方法。

Theoretical Studies of the Structure and Vibrational Spectrum of B_8C_ ( 12 ) Cage

B8C（12）笼的结构和 振动 光谱的理论研究

Vibrational spectrum of β cristobalite and phase transition of cristobalite

β方石英的 振动 光谱和方石英的相变

The proposed analytical formula and the AM vibrational spectrum provide a new physical route to obtain accurate molecular dissociation energies De for many diatomic molecular states whose accurate values of experimental De may not be available .

我们建议的离解能新公式和 AIM 振动 能 谱为用现代实验技术难以精确测量或实验代价太高的很多双原子分子体系提供了一条获得精确分子离解能的简便易行的新物理途径。

Calculation of the vibrational spectrum of α cristobalite

α方石英 振动 光谱的计算

Density Functional Theory Studies of the Structure Vibrational Spectrum and Thermodynamic Functions of Maleimide

马来酰亚胺的结构与 振动 光谱和热力学性质的密度泛函理论研究

Potential Energy Surface and Vibrational Spectrum of OCS

OCS电子基态势能面与 振动 光谱的理论研究

The Calculation of Force - constant Model for the Vibrational Spectrum of C60

C（60） 分子 振动 谱力常数模型的计算

Algebraic Methods Applied to Highly Excited Vibrational Spectrum in Molecules

代数模型在分子 振动 能 谱中的应用

Part 1 briefly describes the importance of the vibrational spectrum and the molecular dissociation energy of diatomic molecular electronic states .

第一部分概述了研究双原子分子的 振动 能 谱和离解能的意义。

Fermi resonances and vibrational spectrum for methane

费密共振和甲烷的 振动 能 谱

Vibrational spectrum of histidine and arginine in THz range

组氨酸和精氨酸的太赫兹 光谱研究

Application and progress of molecular vibrational spectrum in traditional Chinese medicine modernization

分子 振动 光谱在中药现代化中的应用

The acoustical branch and optical branch in lattice vibrational spectrum of biatomic chain only result from the cyclic boundary condition .

指出双原子链的晶格 振动 分为声学支和光学支是由于采用循环边界条件所造成的结果。

It is well known that the vibrational spectrum of an isolated nanocrystal is discrete with an energy gap in the low-energy in contrast with that of the same bulk which has a continuous spectrum down to zero .

孤立的纳米晶体波谱是离散的，并且低能 声子 波谱存在一个能隙而块体的声子波谱一直到零都是连续的。

The harmonic vibrational force field and the vibrational spectrum of γ - picolinic acid have been calculated by the ab initio gradient program TEXAS using a STO-4-21G basis set .

本文采用TEXAS分析梯度法从头计算程序，以STO-4-21G基组计算了γ-吡啶甲酸的谐性力场和 振动 光谱。

Vibrational spectrum of zircon and its normal coordinate analysis

锆石的 振动 谱及其简正坐标分析

DFT Study of Molecular Structure and Vibrational Spectrum of Strychnine

马钱子碱分子结构和 振动 光谱的密度泛函理论研究

We could do research in druggery detection trace analysis and vibrational spectrum investigation of molecules through the study of Raman spectrum .

研究分子的拉曼光谱可以得到分子结构的相关信息，从而可以利用这种技术进行药物检测、痕量分析以及 表面 振动 谱的探测研究等。

Algebraic Study of Highly Excited Vibrational Spectrum of C_2HF

C2HF分子高激发 振动 光谱的代数研究

We found the vibrational spectrum of an hollow nanoparticle is broaden and there is an obvious differenc as compared to an isolated nanoparticle We studied the thermodynamical properties by low frequency vibrational spectrum of an hollow nanoparticle .

研究发现空心纳米球的 振动 波谱展宽了，并且与孤立的纳米颗粒相比有明显的区别根据空心纳米颗粒的振动波谱研究它的热力学性质。

The mean difference between the theoretical and experimental frequencies was found to be 19.0 cm ~ - 1 . According to the normal modes and IR intensities in DFT calculation we gave a consummate and reasonable assignment and interpretation to the observed vibrational spectrum of strychnine .

理论计算和实验测定频率的平均误差为19·0cm-1.根据DFT计算的振动模式和IR 光谱强度值对目标 分子的实验 振动 基频进行了完善的和合理的指认和解释。

Vibrational spectrum features and Colouring Mechanism of the diffused Topaz

扩散处理黄玉 振动 谱学特征及呈色机理

Moreover vibrational frequency analysis of the most stable structure is studied and the characteristic of vibrational spectrum is also given .

此外，在B3LYP/631G水平上对最稳定的 二 聚 体 C2v（C36） 2结构作了振动频率分析，并对 振动 光谱特征进行了讨论。

Synthesis Crystal Structure and Vibrational Spectrum of Inorganic-organic Transition Metal Borate and Vanadate

无机&有机过渡金属硼氧酸盐、钒氧酸盐的合成、晶体结构和 振动 光谱

The Li / Nb ratio of this crystal is 49.02/50.98 which is determined by means of ultraviolet absorption edge position the IR vibrational spectrum lattice parameters and Curie temperature .

通过测量紫外吸收边的位置、红外 振动 光谱、晶格常数和居里温度的方法，测出晶体中的锂铌比（Li]/Nbw_579）为49.02/50.98。