1) Murrell-Sorbie potential
Murrell-Sorbie势
1.
Study of the differential scattering cross sections of Murrell-Sorbie potential for He-HCl system;
Murrell-Sorbie势下He-HCl碰撞体系微分散射截面的研究
2.
The anisotropic interaction potentials are fitted using the Murrell-Sorbie potential function.
运用量子化学从头计算方法,在CCSD(T)/aug-cc-pvtz和CCSD(T)/cc-pvtz理论水平下,计算了3He(4He)-H2相互作用能数据,采用Murrell-Sorbie势函数(M-S势)拟合了3He(4He)原子与H2分子各向异性相互作用势,并用公认精确度较高的密耦方法计算了3He(4He)-H2碰撞体系的微分散射截面,总结了微分散射截面的变化规律。
2) Murrell-Sorbie Potential Parameters
Murrell-Sorbie势能参数
1.
Study of the relations to Murrell-Sorbie Potential Parameters and Spectrum Data for Diatomic Molecules;
Murrell-Sorbie势能参数与双原子分子光谱数据的关系研究
3) Murrell Sorbie diatomic potential
Murrell-Sorbie双原子势
4) Murrell-Sorbie analytical potential energy function
Murrell-Sorbie解析势能函数
1.
In the first several sections of this paper,these basic knowledge and calculational methods for the study of potential energy function are simply introduced,n=9 Murrell-Sorbie analytical potential energy function that can accurately describe especial potential energyfunction of diatomic molecule is obtained through calculation and analysis for the first time.
本文前几部分在简单介绍与分子势能函数研究相关基础理论知识和计算方法的基础上,通过计算、分析比较,在n=3的Murrell-Sorbie解析势能函数的基础上,首次得到了能够正确描述双原子分子特殊势能曲线的n=9的Murrell-Sorbie解析势能函数。
5) Murrell-Sorbie function
Murrell-Sorbie函数
1.
The potential energy function of BeO is expressed by the Murrell-Sorbie function and the coefficients have been given.
采用量子力学ab initio从头算,运用Gaussian 03软件包中的三种方法结合不同基组优化计算了BeO分子基态(X1Σ+)的结构,选用二次组态相互作用QCISD(T)方法结合6-311++G**(3df,3pd)基组对BeO分子基态(X1Σ+)进行了单点能扫描计算;用Murrell-Sorbie函数表示分子解析势能函数,得出了相关系数和力常数,并计算出了BeO分子的光谱数据(ωe、ωeχe、Be、αe、De),结果与实验光谱数据吻合较好。
2.
A least square is fitted to a Murrell-Sorbie function.
通过对3个基组的计算结果的比较,得出6-311g**基组为3个基组中最优基组的结论;使用6-311g**基组,分别利用SAC的GSUM(Group Sum of Operators)方法对基态(X1Σg+),SAC-CI的GSUM方法对激发态(A1Σu+)和(B1Πu)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的完整势能函数。
3.
Then these points are fitted to Murrell-Sorbie function by the least squares fitting technique,and last the force constants(f_2,f_3,f_4) and the spectroscopy constants(ω_e,B_e,α_e,ω_eχ_e)are calculated,which are in good agreement with the other theoretic and .
使用QCISD(T)/6-311++G(3df,2pd)和SAC-CI/D95(d)方法分别对14NH自由基的基态与第一激发单重态进行几何优化和离解能的计算,并进行了单点能扫描,同时用正规方程组拟合Murrell-Sorbie函数。
6) modified Murrell-Sorbie function
修正的Murrell-Sorbie函数
补充资料：村村势势
1.犹言土头土脑。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条