您要查找的是不是：
- An ab initio potential energy surface of He-LiH complex[J]. 引用该论文 黄武英;凤尔银;季学韩;崔执凤.
- Its discrete [[eigenvalue]]s are called [[potential energy surface]]s and the corresponding [[eigenstate]]s the electronic states of the molecule. 分子的电子哈密顿量的本征值构成分子的势能面，相应的本征态（函数）称为分子的电子态。
- The outline of the molecular reaction dynamics and stereodynamics, together potential energy surface (PES) of reaction systems are given in introduction section. 本论文的引言部分简要介绍了分子反应动力学以及立体动态学的发展和研究现状，同时介绍了势能面的知识。
- In this MCAI course ware, the potential energy surface of a bimolecular reaction system that is composed of three atoms has been described figuratively. 在此课件中，一个由三原子组成的双分子反应体系的位能面被形象地表达出来。
- A doublet potential energy surface for the reaction of HCCN radical with molecular NO is worked out at the CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) +ZPE level to give four products: P1(HCN+NCO), P2(OH+NCCN), P3[HCN+(CNO)] and P4(HCN+CNO). 在 CCSD( T) /6-3 1 1 G( d;p) //B3 LYP/6-3 1 1 G( d;p) +ZPE水平上对反应 HCCN+NO的二重态反应势能面进行了计算 ;得到了 4种产物 :P1 ( HCN+NCO) ;P2 ( OH+NCCN) ;P3 [HCN+( CNO) ]和 P4( HCN+CNO) .
- The singlet potential energy surface for the CSO 2 system was investigated at the hybrid density functional B3LYP and CCSD(T) (single point) levels with 6 311G ** basis set in order to clarify the reaction mechanism of the radical CS with oxygen. 在B3LYP/6 3 11G 水平上计算出了各物种的优化构型、振动频率和零点振动能 (ZPVE) .;各物种的总能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 给出;并对总能量进行了零点能校正
- Simultaneity, we put forward a method---multi-body Morse potential?toconstruct the interaction potential of H20. Kinetic calculation was simulatedon the potential energy surface by QCT method. 同时，我们的工作还提出了一种构造三原子H_2O分子的相互作用势的方法-多体Morse势，并使用QCT方法在势能面上进行了动力学计算。
- The integral and differential cross sections for He-N2 were calculated at a collision energy of 27. 3 meV on the BTT potential energy surface by using the coupled channel (CC) method. 用CC方法计算了在BTT势能面上碰撞能为27.;3 meV下He-N_2转动非弹性碰撞截面
- The intermolecular potential energy surface(PES)for C3-Ar system in which the molecular C3 is at its equilibrium structure has been calculated by supramolecule method and CCSD(T) approach with a large basis set containing the bond function set 3s3p2d. 采用超分子耦合簇理论CCSD(T)方法和由键函数3s3p2d组成的大基组;计算得到了范德华体系C3-Ar在C3分子处于线性平衡构型时的全程分子间势能面.
- On the theoretical studies, we have focused our studies on quantum reaction dynamics and potential energy surface calculations including nonadiabatic reaction dynamics and spin-orbital coupling. 理论方面，主要利用量子力学和量子化学，研究光解动力学、双分子反应动力学等。发展反应动力学理论和计算方法。
- Three optimized stable azidoethene dimers found on the potential energy surface and their electronic structures have been obtained by using ab initio method at the HF/6-311++G** level. 运用从头计算方法,在HF/6-311++G水平上,求得叠氮乙烯二聚体势能面上3种稳定的分子几何和电子结构。
- Besides, through the comparison the differences between the QCT result and the CS result which at different collision energy and vibration-rotation states on the and potential energy surface(PES). 另外通过对比总结分析了 以及 势能面在不同的碰撞能以及不同的振转态下与CS理论计算的结果符合情况是的差异。
- Abstract : The bimolecular single collision reaction potential energy surface of an isocyanate NCO radical with a ketene CH2CO molecule was investigated by means of B3LYP and QCISD(T) methods. 摘要 ： 采用B3LYP和QCISD(T)方法计算得到了NCO自由基与乙烯酮(CH2CO)双分子单碰撞反应势能面。
- At the level of CCSD(T)//B3LYP adding the high class calculation-G3//B3LYP and G3//MP2, the potential energy surfaces (PES) of the HCO/HOC+C2H2 reaction are investigated detailed. 2．在CCSD(T)//B3LYP水平上，结合更高精度的G3//B3LYP和G3//MP2计算，详细地研究了乙炔与HCO/HOC自由基的反应势能面。
- repulsive potential energy surface 推斥型势能面
- Then at 6-311+G * basis set level MP2(FULL) method is used to scan the potential energy surface of different N-N contact distance in order to obtain the energies, activation energies, coupling matrix elements and Franck-Condon factors of this system. 然后用MP2 (FULL) /6 311+G 方法扫描势能面找出不同N N接触距离的活化态体系的能量、活化能、耦合矩阵元 ;利用黄金规则计算出不同的N N接触距离的电子转移速率 .
- Keywords QCT;TDWP;Potential Energy Surface; 准经典轨线;含时波包动力学;势能面;
- attractive potential energy surface 吸引型势能面
- nuclear potential energy surface 核势能面
