potential energy surface 英[pəˈtenʃəl ˈenədʒi ˈsə:fis] 美[pəˈtɛnʃəl ˈɛnədʒi ˈsɚfəs] 释义 势能面 实用场景例句 全部 The potential energy surface with zero - point energy correction is drawn. 经过零点能校正后能位面被作了出来. 互...
The potential energy surface (PES) is the relationship, mathematical or graphical, between the energy and a molecule geometry and consequently is a crucial concept in computational chemistry. From: Chemical Reactivity, 2023 About this pageSet alert ...
化学中求解各种分子的势能面（potential energy surface）是为了什么？有哪些应用？主要有两个方向的应用，...
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...
attractive potential energy surface 【化】 吸引型势能面 repulsive potential 排斥势,拒斥电位,拒斥电位,拒斥势,拒斥势,推斥势 repulsive energy 推斥能 potential energy n. 势能 surface potential 表面电势,表面电位,表面势 surface energy 表面能,表面能力 energy surface 能面 available potential energ...
repulsive potential energy surface 【化】 推斥型势能面 potential energy n. 势能 surface potential 表面电势,表面电位,表面势 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...
potential energy surface 英文potential energy surface 中文【化】 势能面; 位能面
英文: Four local minima and six transition states were obtained at the B LYP/- ++G( d, p) level of theory on the potential energy surface (PES) of glycine(Ip)-water complex. 中文: 在B LYP/- ++G( d, p)理论水平下,复合物势能面上存在四个极小值点和六个过渡态。 更详细... 英文...
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上述过渡态, 却得到了极小值。具有C s对称性的结构中...
Potential energy parameters are optimized with the nonlinear least-squares method. The potential energy surface obtained is in good agreement with a published ab initio surface.doi:10.1016/0022-2852(90)90299-6Timo SaarinenEsa KauppiLauri Halonen...