potential energy surface
英 [pəˈtenʃl ˈenədʒi ˈsɜːfɪs]
美 [pəˈtenʃl ˈenərdʒi ˈsɜːrfɪs]
网络 势能面; 反应势能面; 势能面PES; 位能表面; 势能曲面
双语例句
- On the ground state potential energy surface, a conical intersection produces the geometric phase effect.
锥形交叉可以通过几何相效应影响核动力学。 - Ab initio Potential Energy Surface and Microwave Spectra of Ne-CO_2
Ne-CO2的从头算势能面及微波光谱 - Potential energy surface crossing;
势能面交叉； - 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。 - The potential energy surface used in the calculation is the one in mass-weighted coordinates.
计算中应用质量加权坐标系下的势能面。 - A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O_3
O3势能面和振动激发态的理论研究 - The state-resolved polarization-dependent differential cross sections and polarization parameters show that the product polarization tends toward a less anisotropic distribution, which indicates existence of a long-lived complex during the reaction because of the existence of deep well on the potential energy surface.
态分辨的极化依赖的微分反应截面和极化参数显示产物极化并非各向异性分布，这意味着在反应过程中由于势能面上存在一个深势阱从而形成了长寿命的复合物。 - Study on the Potential Energy Surface and Quantum Dynamics for He-LiH Complex
He-LiH体系的势能面和量子动力学研究 - The dinuclear system potential energy surface also gives the information about the optimum projectile-target combination, as well as the optimum excitation energy for the synthesis of super-heavy nuclei by heavy ion collisions.
双核系统势能面还提供重离子碰撞合成超重原子核的最佳激发能和最佳弹靶组合的信息。 - Potential Energy Surface: On the basis of the analysis of the potential energy surface the character of the electron transfer reaction, the component of the potential energy surface and the key factors that affect the potential energy have been pointed out.
势能面（PotentialEnergySurface）：在分析电子转移反应势能面特征的基础上指出了反应势能面所包含的主要成分以及影响势能面的主要因素。 - First of all, the potential energy surface of the reaction system has been investigated at HF/ 6-31G level, and two transition states and an intermediate linking the two transition states have been found.
首先，我们在RHF/6&31G级别上研究了乙酰胆碱的水解反应的势能面，找到了反应过程中的两个过渡态和连接这两个过渡态的中间体。 - The potential energy surface of the reaction of F atom with · CH2OH is studied by ab initio MO method.
用量子化学从头计算法对氟原子与羟亚甲基CH2OH在势能面上的反应进行了研究。 - Partial Potential Energy Surface and Its Applications ( I): Conception, Method of Construction and Several Examples
偏分势能面及其应用（I）：概念、构造方法及几个简例 - Characteristic analysis of dmbe ⅳ potential energy surface for ground state HO 2 and bound state calculation for HO 2
基态HO2根势能面特性分析和HO2束缚态的计算 - This article introduce the "cap yield curve model", simplify the cap yield surface and plastic potential energy surface by ellipse and circle, and get a new justify condition.
本文通过引入帽子屈服曲面，并对帽子曲面和塑性势能曲面用椭圆函数和圆函数形式进行了简化，从而得到了新的判定条件。 - The saddle points and basins on the potential energy surface are tentatively located with the Dimer algorithm.
在此无格点KMC方法中，使用了Dimer算法在势能面中搜索鞍点和低能盆底。 - In this paper, the potential energy surface of H_3NH~++ NH_3 system has been calculated by ab initio SCF method in 4-31G level.
本文用从头计算方法4&31基组计算了H3NH-~++NH3体系的势能面。 - The semiempirical potential energy surface which has been developed by Jordan and Gilbert is employed.
根据CD4分子的C3v对称性，选取了Jordan和Gilbert提出的半经验势能面。 - Single point energies have been calculated and the potential energy surface information has been obtained at the high-level electron-correlation QCISD ( T)/ 6-311+ G ( d, p) level.
在高级电子相关组态相互作用QCISD（T）/6-311+G（d，p）水平上进行了单点能计算，得到了反应体系的势能面信息。 - The Study of Potential Energy Surface and Mechanism of Intramolecular Excited-State Proton Transfer of 3-Hydroxy-1, 4-Pyrone
3-羟基-1,4-吡喃酮分子内激发态质子转移位能面和机理的研究 - Using the ab initio calculation and density function theory ( DFT), the singlet and triplet potential energy surface ( PES) of the CS+ O2 reaction were studied.
应用量子化学从头算和密度泛函理论（DFT），对CS自由基与O2分子反应的单、三重态势能面进行了研究。 - Vibrational mode analysis shows only one adduct is a local minimum, and from the potential energy surface it also has the lowest energy.
振动模式分析表明，只有一种加合物是稳定的，势能面也证实了这一点。 - The structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface are given. G2 ( MP2, SVP) method is applied in the calculations.
采用G2（MP2，SVP）理论计算出了势能面上各驻点物种的构型参数、振动频率和能量。 - Local potential energy surface and vibration analysis for the S_2O molecule
S2O分子的局域势能面和振动光谱的解析 - The potential energy surface due to the nucleon transfer in the collision process is the driven potential, which governs the nucleon transfer, so that governs the competition between the fusion and quasi-fission.
碰撞中双核系统间核子转移所形成的势能面称之为驱动势，它制约核子转移，因而决定熔合与准裂变的竞争。 - However, in practical application, the interpolation potential energy surface is computationally intensive, which limits the application of this method.
但是在实际运用中，插值势能面计算量大，从而限制了该方法的应用。 - Using this method the reaction potential energy surface of other stationary points were optimized geometries, has been the result of a transition state and one intermediate.
运用这种计算方法对反应势能面上其它驻点进行几何构型优化，得到了的一个过渡态结果和一个中间体。 - The first chapter describes the significance of alkane activation and transition metal organic chemistry. The second chapter provides an overview of the potential energy surface, transition state theory, density functional theory and natural bond orbital theory.
第一章介绍了烷烃活化的意义和过渡金属有机化学，第二章概述了势能面、过渡态理论、密度泛函理论和自然价键轨道理论。 - Potential energy surface is not only the cornerstone of chemical reaction dynamics, but also one of the core issues in theoretical and computational chemistry.
势能面是精确研究反应动力学的基石，也是理论与计算化学的核心课题之一。 - Use various methods to the reaction potential energy surface of reactants and products geometry optimized configuration, by comparison, established QCISD/ 6-311++ G ( d, p) method for the optimal method.
使用多种方法对该反应反应势能面上的反应物和产物构型进行几何优化，通过比较，确定了QCISD/6-311++G（d，p）方法为最优方法。