We give a brief summary of the (pseudo-)symplectic model. We then show how to construct a microscopically justified potential-energy-surface (PES) for this model, using coherent states. Two applications are presented, one to the light nucleus 12 24 Mg and the other to the heavy nucleus 92...
surface energy表面能,表面能力 energy surface能面 gravitational potential energy重力势能,引力位能 nuclear potential energy核位能 potential energy curve【化】 势能曲线; 位能曲线 相似单词 potentialadj. 潜在的,可能的 n.[U] 1. 可能性,潜在性 2. 潜力,潜能 3.【术语】电势,电位 ...
精确、高效地表示PES(inter-atomic potential energy surface) 是分子模型中最具挑战性的问题之一。对于该问题,传统方法无外乎两种: 直接应用量子力学模型,例如 DFT (density functional theory),这种方法精度高,缺点是系统规模大小严重受制于当前算力; 构造经验原子势能模型,例如 EAM (embeded atomic method),这种方法...
反应定势,response... ... ) prepotent response 优势反应 )potential energy surface反应势能面) response set 反应定势 ... www.dictall.com|基于3个网页 3. 位能表面 这个结果并不能 只藉由计算位能表面(potential energy surface)得知,可見 即使预测看似简单的反应,也需结合动力学的探讨。 … ...
主要有两个方向的应用，一是找到势能面的极值点，也就是所谓的稳定结构和过渡态，就可以算出它们之间的...
Reaction Pathw ays 反应途径反应途径分析有两种方法: Potential Energy Surface Scan ( Scan,势能面扫描) Intrinsic Reaction C oordinates ( IRC ,内懔反应坐标) Exam ple 5.1:丙烯基正离子的旋转异构体的变化 H F/6-311+ + G (d,p) 能够找到这样的过渡态。 M P2和Q C ISD 在同样基组下没有得到...
Energy Calculation Methods: ? relate the energy of a molecule to its geometry ? fundamental to all calculations ? are used to construct the potential energy surface ? include: 1. force-fields/molecular mechanics - “ball-and-spring” approach - neglects electronic structure 2. ab initio methods...
Langevin dynamics on a potential of mean force energy surface is used to model the effects of aqueous solvent on the structure and dynamics of the alanine ... PE Smith,BM Pettitt,M Karplus - 《Journal of Physical Chemistry》 被引量: 263发表: 1993年 Potential Energy Maxima in the Tropical ...
particles adsorb inside CNT model, which is got by MD simulation. "The potential energy surface ...
^Linfeng Zhang, Jequn Han, Han Wang, Wissam Saidi, Roberto Car, and Weinan E, End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems, Advances in Neural Information Processing Systems 31, 2018, 4441-4445 ...