分子势能

OS代数的机器计算与介孔分子势能的超几何函数表示

Computation of Orlik-Solomon Algebra and Hypergeometric Function Expressions for the Molecule-Micropore Potential

C（2V）对称的分子势能函数

Potential Energy Function of the Molecule with C_ ( 2v ) Symmetery

Lie代数方法及其在静电加速管像差分析中的应用&三级近似非线型三原子分子势能面的Lie代数方法

Nonlinear optics of the electrostatic accelerator tubes-third order Lie map Dynamical Lie Algebra Method for Nonlinear Triatomic Molecule Potential Energy Surface

CeH分子势能函数与热力学性质的理论计算

Theoretical Calculation of Potential Energy Functions and Thermodynamic Properties of the CeH Molecule

本文还利用半经验（PM3）方法对分子势能面进行扫描，得出分子能量随二面角改变的变化率，初步探讨了分子柔性、刚性对其阻垢性能的影响。

In this paper , potential energy scan of molecules is also performed using semi-empirical ( PM3 ) method . The variation rates of molecular potential energy along with dihedral were obtained and the effect of flexibility ( or rigidity ) of molecules on scale inhibition efficiency was investigated .

多原子分子势能面的李代数方法

Lie Algebraic Method on the Potential Energy Surface of Polyatomic Molecule

双原子分子势能函数的研究进展

Development of the Research in Diatomic Molecular Potential Energy Functions

分子势能曲线的不相交规则

On the noncrossing rule of potential curves and surfaces

钯、钇、氢体系的团簇结构和分子势能函数

The Research for Geometry 、 Potential Function of Pd 、 Y and H Micro-clusters

分子势能函数是原子分子物理学中的重要研究方向之一。

Molecular potential energy function is one of the important research fields in atomic and molecular physics .

环皱折运动的分子势能函数

Potential functions of RING-PUCKERING motion

分子势能函数是研究理论化学、原子与分子物理等学科的基础。

The molecular potential energy function is the theoretical foundations of studying theoretical chemistry and atomic and molecular physics .

导出了以原子对参数表示的多原子分子势能函数与力常数的表达式。

The potential energy function and the force constants have been expressed as the functions of the parameters of atom-pairs .

第三章主要是可燃冰（甲烷水合物）结构-1分子势能的量子化学计算。

We process the calculation of Molecular Potential Energies in Methane Hydrate Structure-I Unit C (?) ll in the third chapter .

经过计算后对比分子势能变化，发现范德华力是分子中的主要作用力。

Molecular potential change is compared after the calculation ; we find that Van Der Walls force is the main inter-molecular force .

本文主要介绍了用动力学李代数方法构造多原子分子势能面的理论方法，及其在不同分子体系中的应用。

In this paper , the theory of constructing PES of polyatomic molecules by dynamic Lie algebraic method is presented , and its application in different molecular systems is introduced .

基态C2~-和MgC~+分子的势能函数

The Potential Energy Function for Ground State C_2 ~ - and MgC ~ + Molecule

耦合簇方法对HCl分子基态势能函数的研究

Study on the potential energy function for the Ground state of HCl molecule by quantum chemistry methods

Rgn-N2O型复合物的分子间势能面和振转光谱的理论研究

Theoretical Study of Potential Energy Surfaces and Ro-vibrational Spectra for Rg_n-N_2O

第一部分运用能量自洽法建立了适用于双原子分子的势能函数；第二部分在体心坐标系下，采用振动密耦合方程研究了低能电子与N2分子的振动激发散射。

In part one , an analytical potential energy function of a diatomic system is constructed using energy consistent method ( ECM ), and part two studies the low-energy electron scattering from N2 molecule based on the body frame vibrational close-coupling ( BFVCC ) equation .

给出的水分子基态势能函数，在质心坐标系中推导了水分子的正则坐标与共轭正则动量和Hamilton正则方程，应用辛格式计算了水分子的经典轨迹和能量，并与Runge-Kutta法做了比较。

Murrell et al , the canonical coordinates and canonical moment as well as Hamilton canonical equations in mass center coordinates have been deduced , classical trajectories and energy of H_2O molecule have been computed . The computed result is compared with the result computed by Runge-Kutta method .

在排列通道量子力学（ACQM）方法中，以变分波函数作为通道波函数，计算了基态分子的势能曲线，获得满意的结果。

The potential energy curves of ground-state Hi and He23 + have been calculated using an arrangement channel quantum mechanics ( ACQM ) method , in which the channel wave functions were taken as the variational wave functions .

用第二音速维里系数确定分子间势能模型参数研究

Determination of intermolecular potential parameters from the second acoustical virial coefficient

氢分子离子势能函数的修正

The correction of the potential function of an ion of hydrogen molecule

低激发态双原子分子的势能函数

The Potentials of Low - Lying Excited State Diatomic Molecules

用李代数方法构造四原子分子的势能面

Constructing potential energy surface of tetratomic molecules using Lie algebra

双荷电的双原子分子的势能曲线具有一些新的特点。

The potential curves for doubly charged diatomic ions exhibit some new features .

甲烷水合物（可燃冰）结构-I的分子间势能的量子化学研究

Quantum Chemical Study of Molecular Potential Energies in Methane Hydrate Structure-I Unit Cell

少电子双原子分子的势能函数

The Potentials for DiatomicS with a few ElectronS

流体分子间势能函数改进的新方法

New method to improve intermolecular potential model function