1) LEPS potential energy surface
LEPS势能面
1.
The quasiclassical trajectory method based on the extended LEPS potential energy surface has been employed here to calculate the products rotational alignment in the reaction Ba+RBr(R=CH_3,C_2H_5,C_3H_7,C_4H_9,n-C_5H_(11))→BaBr+R.
本文应用准三体模型及扩展的LEPS势能面 (PES)、准经典轨线和CPOAM模型计算了Ba +RBr(R =CH3 ,C2 H5,C3 H7,C4H9,n C5H1 1 )→BaBr +R反应体系产物BaBr的转动取向 ,结果表明产物BaBr的转动取向随碰撞能的增加越趋强烈 ,随烷基的增大而减
2.
The quasiclassical trajectory method based on the extended LEPS potential energy surface has been employed here to investigate the reaction mechanism and features in the reaction Sr+HF→SrF+H at two reactional conditions (collision energy E c o l=54.
应用扩展的LEPS势能面 ,对处于高碰撞能零振动激发 (Ecol=5 4 。
3.
The quasiclassical trajectory method based on the three-atom mode and the extended LEPS potential energy surface has been employed here to investigate the reaction mechanism and the potential energy surface (PES)'s features in the reaction O( 1D)+N 2O→NO+NO at the initial reactive conditions (E col=55 kJ/mol,v=0,j=0).
应用三体模型及扩展的LEPS势能面 (PES) ,对初始条件为 (Ecol=5 5kJ/mol,v =0 ,j =0 )的O(1D) +N2 O→NO +NO反应体系进行了准经典轨线 (QCT)计算。
2) LEPS potential
LEPS势
1.
The LEPS potential energy surfaces for the interaction of H2-Ni(100) and H2Ni(510) systems were obtained using the pairpotential method.
应用对势方法获得H_2／Ni（100）和H_2／Ni（510）相互作用体系的LEPS势能面，考察了氢分子在Ni（100）面上的解离吸附行为，理论计算结果和实验结果符合很好。
2.
The four - body LEPS potential is employed to illustrate the properties of the LEPS potential, to obtain the potential parameters in good accordance with experimental results and to investigate the molecule - surface potential U_(M-S) for different positions of approach and different internuclear seperations.
我们在已有的四体LEPS势模型的基础上,研究了LEPS势性质;得出了和已有实验数据相吻合的势参数,并且研究了N_2分子以不同方式入射到Fe(100)表面时分子一表面相互作用势U_(M-S)。
3.
Employing two kinds of semi-empirical methods-the 5-MP and the extended LEPS potential, we selected a few typical atoms (H, O, N) and molecules (Ni, CO), studied their dynamic characteristics of dissociated adsorption, diffusion on transition metals (Rh, Fe, Pt) and gained good results.
本文选取了几个典型原子(氢、氧、氮)及双原子分子(氮分子、一氧化碳)通过半经验方法5-MP及改进推广的LEPS势，研究了它们在过渡金属(铑、铁、铂)平坦及缺陷表面上的吸附、扩散、解离的动力学行为，均获得了较好的结果。
3) extended London-Enyring-Polanyi-Sato
推广的LEPS势
1.
The extended London-Enyring-Polanyi-Sato (LEPS) of O2-Pt single crystal plane systems was constructed by means of the 5-parameter Morse potential (5-MP).
应用原子和表面簇合物相互作用的5参数Morse势方法(简称5-MP)构造推广的LEPS势对O2-Pt分子体系进行了系统的研究,获得了O2分子在Pt的2个低指数面(111)和(110)重构面上的吸附几何、结合能和振动频率等临界点性质;计算结果显示O2在Pt(111)面上难解离,且存在超氧化吸附态,同时,应用表面分子解离限和晶面解离距的概念分析了(111)面上的解离机理;并根据分子指纹性质,将O2在Pt(110)缺行重构面上出现的振动频率860,930,1250cm-1进行了合理的指派。
4) Potential energy surface(PES)
势能面
1.
The three-dimensional potential energy surface(PES) for He-Na2 complex has been calculated at the coupled cluster singles-and-doubles with noniterative inclusion of connected triples [CCSD(T)] level and with large basis sets extended with a set of {3s3p2d1f} bond functions.
通过对96个参数的解析表示的拟合,得到了体系的三维势能面。
5) potential energy surface
势能面
1.
Theoretical study on potential energy surface of the HSCCS radical;
HSCCS自由基势能面的理论研究
2.
Quantum chemical study of H+NH_3 reactive potential energy surface;
H+NH_3反应势能面的量子化学研究
3.
The potential energy surfaces of HCN and HNC molecules in the ground state;
基态的HCN和HNC分子的势能面(英文)
6) PES
势能面
1.
We also got the PES(potential energy surface)of propyne at CIS/6-31+G(d) level to get initial structure of TS(transition state)and then the optimized structure.
在MP2/6-31+G(d)和C1S/6-31+G(d)水平上分别完成对基态、激发态的构型优化和能量计算(包括零点能);同时,在CIS/6-31+G(d)水平上做势能面,研究丙炔吸收光子后发生的C—C键的断裂过程,获得过渡态的粗略构型,再通过CIS/6-31+G(d)水平计算获得确切过渡态构型,计算过渡态能量。
2.
Potential energy surface(PES) is a basis of molecular reactive dynamics.
势能面是分子反应动力学的基础,研究势能面的意义非常深远。
补充资料：LEPS势能面
分子式：
CAS号：
性质：在LEP半经验方法基础上，佐藤（Sato）提出一个修正，引用了一个经验参数S，形成了LEPS方法，将势能计算方程改为VLEPS=Q+J（1+S2），计算中，三线态能3EXY=(QXY+JXY)/(1—S2)，单线态能1EXY=(QXY+JXY)/(1+S2)。调节参数S，可获得特定势垒高度的合乎要求的势能面，即LEPS势能面，从而消除了鞍点区的盆地或小谷。F+Hz等体系的势能面与用从头计算所得理论势能面符合得相当满意。
CAS号：
性质：在LEP半经验方法基础上，佐藤（Sato）提出一个修正，引用了一个经验参数S，形成了LEPS方法，将势能计算方程改为VLEPS=Q+J（1+S2），计算中，三线态能3EXY=(QXY+JXY)/(1—S2)，单线态能1EXY=(QXY+JXY)/(1+S2)。调节参数S，可获得特定势垒高度的合乎要求的势能面，即LEPS势能面，从而消除了鞍点区的盆地或小谷。F+Hz等体系的势能面与用从头计算所得理论势能面符合得相当满意。
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