1) fixed-angle surface contour diagram
固定角势能面
2) fixed-scattering-angle spectrometer
固定散射角能谱仪
3) 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。
4) 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。
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：固定角势能面
分子式：
CAS号：
性质：设反应为三原子体系，且相互位置为非共线关系。如图，其中rCA=(rAB+rBC-2rABrBCcosφ)1/2故体系相互作用势能V可表示为rAB、rBC、rCA或rAB、rBC、φ的函数，即V=V(rAB，rBC，rCA)=V(rAB，rBC，φ)如以V为函数，rAB、rBC、φ为独立变量构作势能面图（图暂缺），则是一个超曲面。今固定φ角，则V=V(rAB、rBC)，如φ=180°时即为共线势能面。这类固定碰撞角构成的三维及二维势能面目p固定角势能面。也称定角面等值线图(fixed-angle surface contour diagram)。
CAS号：
性质：设反应为三原子体系，且相互位置为非共线关系。如图，其中rCA=(rAB+rBC-2rABrBCcosφ)1/2故体系相互作用势能V可表示为rAB、rBC、rCA或rAB、rBC、φ的函数，即V=V(rAB，rBC，rCA)=V(rAB，rBC，φ)如以V为函数，rAB、rBC、φ为独立变量构作势能面图（图暂缺），则是一个超曲面。今固定φ角，则V=V(rAB、rBC)，如φ=180°时即为共线势能面。这类固定碰撞角构成的三维及二维势能面目p固定角势能面。也称定角面等值线图(fixed-angle surface contour diagram)。
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