Potential energy surfaceWe present a theoretical study of the collisions of atomic oxygen with O-precovered β-cristobalite (1 0 0) surface. We have constructed a multidimensional potential energy surface for the O 2/β-cristobalite (1 0 0) system based mainly on a dense grid of density ...
The log derivative version of the Kohn variational principle is used to calculate integral cross sections for H+H2(0,0)→H2(v',j')+H, in the energy rangeEtot=0.951.35 eV, on the double many body expansion (DMBE) potential energy surface. The resulting DMBE cross sections are qualitatively...
科研创新 为了解决该问题,西安交通大学金属材料强度国家重点实验室材料创新设计中心张伟教授和牛津大学化学系Volker L. Deringer教授通力合作,利用先进的机器学习方法并基于高斯近似势能GAP框架,开发了一个适用于锗锑碲合金的机器学习势能函数(Machine-Learned potential)。该势能函数兼具...
ScatteringResonanceStatesandPartialPotentialEnergy SurfaceofReactionI+HI(1,=0) IH(1, =0)+I SUNXiao—min,WANGHua—yang,CAIZheng—ting ,FENGDa.chengandBIANWen—sheng 1.InstituteofTheoreticalChemistry,ShandongUniversity,Jinan250100,P.R.China;
In addition, both the DIS and OIS are second-order saddle points on the potential energy surface. Sorescu et al. also proved such a case occurring in bcc bulk Fe [26]. Consequently, H diffusion mainly occurs between adjacent TISs. We further discussed the diffusion coefficient of H, which ...
The potential energy surface minima of neutral copper sulfide clusters have been explored using the Coalescence Kick global optimization method and combined with a DFT approach27. The calculated HOMO-LUMO gap (1.3 to 3.3 eV) showed that the (CuS)n clusters can be considered as a suitable ...
13、t energy surface 等能面 Constant source diffusion 恒定源扩散 Contact 接触 Contamination 治污 Continuity equation 连续性方程 Contact hole 接触孔 Contact potential 接触电势 Continuity condition 连续性条件 Contra doping 反掺杂 Controlled 受控的 Converter 转换器 Conveyer 传输器 Copper interconnection system...
nanowhiskers into hollow WS2nanotubes. In the first instant of this reaction, two to three WS2layers were formed on the surface of the oxide nanowhiskers. Further-on, the conversion of entire oxide nanowhisker into a hollow nanotube was controlled by the rather slow diffusion of the reaction ...
Lyapunov surface Lyapunov曲面 Lyapunov' s indirect method Lyapunov间接法 Lyapunov's stability theorem Lyapunov稳定性定理 ## M M-matrix M矩阵 Magnetic suspension system 磁悬浮系统 Magnitude notion 量值记号 Manifold 流形 Map 映射 Mass-spring system 质量弹簧系统 Matching condition 匹配条件 Mean value theo...
The molecular potential energy surface governs the motion of the atomic nuclei for a molecule in an isolated electronic state. For a molecule of N atoms, this surface is a function of 3N-6 internal coordinates which determine the shape of the molecule. For molecules undergoing chemical reaction,...