1) Partial potential energy surface
偏分势能面
1.
The conception of partial potential energy surface (PPES) was presented in this paper.
提出了偏分势能面的概念,偏分势能面可由完全势能面抽取出来,也可采用abinitio方法进行构造。
2) molecular potential energy surface
分子势能面
1.
This paper presents the recent theoretical studies of institute of atomic and molecular physics, involved in subjects of small molecular potential energy surface, quantum scattering dynamics and weak interaction complex spectroscopy.
简要介绍了原子与分子物理研究所,近几年来在小分子势能面、量子散射动力学和弱相互作用聚合物光谱等方面的理论研究。
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：LEP势能面
分子式：
CAS号：
性质：伦敦（London）最早把量子力学的玻恩-奥本海默近似用于化学反应。对X+Y—Z（三原子体系）→X—Y+Z反应，他提出了伦敦方程计算相互作用势能V：V=QXY+QYZ+QZX±{1/2[(JXY—JYZ)2+(JYZ—JZX)2+(JXZ—JXY)2]}=Q±J式中Qij为库伦能（积分）和Jij为交换能（积分）（i，j分别代表X、Y、Z），均为核间距的函数。上式远不能得到合乎要求的结果。艾林和波拉尼提出了一个半经验方法，根据XY、YZ、ZX的光谱数据得到Qij和Jij。如对Ha+HbHc选择QHH=0.14V可得与该反应活化能符合得很好的理论结果，据此方法制得的势能面即LEP势能面。但鞍点区出现一小谷，这是其不足之处。
CAS号：
性质：伦敦（London）最早把量子力学的玻恩-奥本海默近似用于化学反应。对X+Y—Z（三原子体系）→X—Y+Z反应，他提出了伦敦方程计算相互作用势能V：V=QXY+QYZ+QZX±{1/2[(JXY—JYZ)2+(JYZ—JZX)2+(JXZ—JXY)2]}=Q±J式中Qij为库伦能（积分）和Jij为交换能（积分）（i，j分别代表X、Y、Z），均为核间距的函数。上式远不能得到合乎要求的结果。艾林和波拉尼提出了一个半经验方法，根据XY、YZ、ZX的光谱数据得到Qij和Jij。如对Ha+HbHc选择QHH=0.14V可得与该反应活化能符合得很好的理论结果，据此方法制得的势能面即LEP势能面。但鞍点区出现一小谷，这是其不足之处。
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参考词条