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1)  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)
2)  potential energy surface (PES)
势能面
1.
The potential energy surface (PES) of HAsO2 system including nine isomers and ten transition states is predicated at MP2/6-311 + + G(d,p) and QCISD(T)/6-311 + + G(3df, 2p)(single-point) levels of theory.
在MP2/6-311+ +G(d,p)和 qcisd(T)/6-311+ +G(3df,2p)(单点)水平下计算得到了包括9个异构体和10个过渡态的HAsO2体系势能面
2.
A singlet potential energy surface (PES) of HPOS system including eighteen isomers, twenty-five transition states and dissociation fragments has been investigated at MP2/6-311++G(d, p) and QCISD(T)/6-311++G(3df, 2p) (single-point) levels of theory.
在MP2/6 3 11+ +G(d,p)和QCISD(T)/6 3 11+ +G(3df,2p)(单点)水平下计算得到了HPOS体系势能面上 18个异构体和 2 5个过渡态及解离碎片等驻点,并分析了这些异构体的结构及异构化过程,讨论了可能的解离方式。
3.
There are two main aspects in the doctoral dissertation, the construction of triplet H3O+ global potential energy surface (PES) and the applications of hole-particle correspondence in MRCISD calculations.
本文主要分为两个方面的工作:激发态H3O+ (T) 全域势能面的构建和空穴-粒子对应算法在MRCISD 程序中的应用。
3)  Potential surface
势能面
1.
The potential surface of SG rotating about the θ and φ axes has been calculated by the PM 3 method.
用GAMESS中MOPAC的PM3程序在全局优化中确定了田菁胶大分子的几何构型和稳定构象,计算了该大分子绕两个旋转轴θ、φ旋转的势能面,结果表明大分子基团之间不能绕θ、φ轴进行自由旋转。
4)  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。
5)  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
6)  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 products 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。
补充资料:势能面
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性质:根据势函数方程反应体系的势能只是核间距离的函数,如单原子和双原子分子反应生成共线过渡态,即体系能量RAB、RBC两个独立的核间距的函数。以势能及RAB、RBC构成三维坐标系,可得真正的贡面如图。称为势能面。如将等势能线置于一平面上,可得平面的势能面。由势能面可获如下信息:(1)将各势能线上的最低点联线成为最低势能线,反应沿该线进行的概率最高,故称其为反应坐标或反应路径;(2)在反应坐标上有极大值,称为势垒顶点,该点在反应坐标的垂直方向是势垒的极小值,在图中形成一马鞍状,故该点称为鞍点。处在鞍点处的反应体体系称为过滤态或活化络合物。如为二个双原子分子或多原子分子发生反应,则体系势能是三个以上独立核间距的函数,应为四维以上的广义曲面(超曲面,hypersurface)称为超热能面。严格说来,除核的相对位移外,尚有超分子的空间取向的改变,因此碰撞中尚有转动态的离心效应校正。

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