分子振动

分子振动力常数计算中的∧矩阵和f矩阵的性质

Nature of the ∧ and the F Matrix in the Calculation of Force Constants of Molecular Vibration

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

A Quantitative Relationship Between pK_a and Molecular Vibration Intrinsic Frequency of Nonmetal Binary Hydrides

C（60）分子振动谱力常数模型的计算

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

PH3分子振动的简正模与局域模分析

Vibrational Analysis of PH_3 in Normal and Local Mode Models

低能电子与N2分子振动共振激发散射截面的收敛性研究

Convergence Study of Cross Sections for Vibrational Excitations in Low-energy-electron and N_2 Molecule Scattering

Lie代数方法对SO2分子振动激发态的研究

Lie Algebraic Method for the Vibrational Excited States of a SO_2 Molecule

C（60）分子振动谱计算中群论方法的应用

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

含混杂配体的Zn配合物的分子振动光谱研究

Spectroscopy and Structure of the Zinc Complexes with Mixed Ligands

q变形转动振子模型（Ⅰ）&q振子与双原子分子振动谱

Q-ROTATING OSCILLATOR MODEL ( I ) q-Oscillator and Vibrational Spectra of Diatomic Molecules

硅酸锆分子振动模及其高温原位Raman光谱

Vibrational modes and in-situ high temperature Raman spectra of zircon

三维空间中C2H2分子振动模式的数学表达式

A Mathematical Expression of the Vibration Modes of C 2H 2 in Three Dimensional Space

H2S分子振动的纠缠动力学特性

Dynamical Properties of Entanglement of Vibrations in Molecule H_2S

用无波函数微扰论和Padè近似方法计算双原子分子振动能级

Calculating the Vibrational Energy of Diatomic Molecules by Using the Perturbation Theory Without Wave function and Pad è Approximation

ClC（O）NCS分子振动光谱的理论研究

Theoretical Studies on Vibrational Spectra of ClC ( O ) NCS

计算SnO分子振动光谱的一种新方法

A new method for calculating vibrational spectra of diatomic molecule SnO

第三部分介绍了孙卫国等建立的研究双原子分子振动能谱和离解能的新方法代数方法（AlgebraicMethodAM）和代数能量方法（AlgebraicEnergyMethodAEM）。

Part 3 introduces the Algebraic Method ( AM ) and Algebraic Energy Method ( AEM ) which are proposed to study the full vibrational energy spectra and dissociation energies of diatomic molecules .

低振动激发HeI2分子振动预离解寿命和终转动态分布

The vibrational predissociation lifetime and final rotational state distribution of Hei 2 van der Waals molecule for low vibrational excitation

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。

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 .

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。

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 .

介绍了一种基于系统平均能量的截断方法，在求解双原子分子振动的本征波函数Ψn和本征振动能量En的过程中，采用基于系统平均能量的边界截断较为适宜。

A method for the boundary cutoff based on the expectational energy of the system is suggested , which is suitable to the calculations for the eigen-functions and - energies of the vibrational levels of diatomics .

非Born-Oppenheimer近似一对双原子分子振动光谱的修正

Non-Born-Oppenheimer approximation-the correction of the vibration spectrum for a diatomic molecule

分析了C6H6分子振动能谱的涨落统计特征。

The statistical properties of vibrational energy levels in C 6H 6 are analyzed .

本文提出了描述双原子分子振动谱的量子代数uqp（u1.1）模型，通过对h2的x1∑g＋态的经验数据进行拟合处理验证了模型的适用性。

A U_qb ( U_1,1 ) model is presented for describing vibrational spectra of diatomic molecules . The model is tested on the vibrational spectra in the X ￣ 1 Σ _g ￣ + state of H_2 .

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。

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 .

本文讨论了强耦合情况的、即电子的静态畸变能量大于晶格或分子振动量子能量的情况的动力学Jahn-Teller效应。

The dynamical Jahn-Teller effect has been treated in the case of strong coupling for which the static distortional energy of electrons is larger than the energy of a typical vibrational quantum . A perturbation method which applies to strong coupling is developed .

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；

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 .

绝热近似模型中分子振动重新分布速率常数

Rate Constant of Vibrational Redistribution in Molecules Using Adiabatic Approximation Model

溶剂对分子振动光谱的频移影响的研究

Study of Solvent Effect on Frequency Shift of Molecule Vibration Spectrum

对分子振动的若干模糊和错误认识的澄清

The Clarification on Some hazy and Wrong Understanding of Molecular Vibrations

分子振动光谱中费米共振效应的理论研究

Theoretical investigation on the fermi resonance effect in molecular vibronic spectra