Molecular potential energy

Development of the Research in Diatomic Molecular Potential Energy Functions

双原子分子势能函数的研究进展

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

分子势能函数是原子分子物理学中的重要研究方向之一。

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

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。

A method based on Lennard-Jones molecular potential energy is developed to predict the vapor-liquid equilibria by one γ(?) and critical values of pure species .

根据Lennard-Jones分子位能函数模型提出由一个端值和纯组分的临界参数预测汽液平衡的方法；

The study of diatomic molecular potential energy functions , especially for the functions of excited states , has been considered a topic worthy of investigation .

从理论计算的角度导出双原子分子的势能函数，尤其是其激发态的势能函数一直是重要的研究课题。

The study of diatomic molecular potential energy function is the basic problem because diatomic potentials depend on only a single variable , the interatomic distance .

由于双原子分子的势能仅是原子核间距的函数，因此双原子分子势能函数是势能函数研究的基础问题。

The computing formulae of the Young 's moduli of SWCNT are obtained by comparing the total molecular potential energy of a SWCNT with the strain energy of a corresponding cylindrical thin shell .

文中，首先采用分子力学理论得出了受轴向载荷作用下单壁碳纳米管的总势能；然后通过总势能与相应薄圆柱壳的应变能比较，推导出了单壁碳纳米管杨氏模量的计算公式。

Quantum Chemical calculation method is one of the most important ways to study the energy level structure and other properties of molecules . It is based on the calculation of the molecular potential energy curves or surfaces whose accuracy depends on the calculation of the correlation energy .

量化计算方法是研究分子能级结构及特性的重要手段，其关键是计算势能曲面，而势能曲线的精度取决于相关能的计算。

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 .

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。

The Studies of Molecular Structure and Potential Energy Function for Molecules and Ions

分子和分子离子的结构与势能函数研究

The molecular structure and potential energy function for NiH_2 system

NiH2分子的结构及其势能函数

Illustrating Molecular Reaction on Potential Energy Surface

分子反应的势能面图示

Molecular Structure and Potential Energy Function of UO and Thermodynamic Functions for Ground State of UO

UO分子结构与势能函数及基态分子热力学性质

Research on the molecular structure and potential energy function has been a key part in differential physics . These contents is not only a most important part in the field physics and materials science about molecular and atomic studies , but also in the studies of molecular reaction dynamics .

关于分子结构和势能函数的研究一直是物理研究中的关键部分，这些内容是研究物理和材料学科中分子和原子领域的最基本最重要的部分，而且也是研究分子反应动力学的关键。

The chapter two introduces the theories which we use , mainly involving the molecular dynamics , the molecular potential energy function and molecular structures .

第二章介绍我们所要用到的理论知识，主要是涉及分子动力学，分子势能函数和分子结构。

Close attention have also been paid to the derivation of quantum mechanical force field , the new trends in molecular force field as well as the importance and function of molecular potential energy .

分子力场的一般形式、分子力场参数的确定、几类常见的分子力场，并对量子力场的确定、分子力场发展的最新动态以及位能函数的重要性和作用进行了讨论。