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...
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...
A potential energy surface scanning method and system for the analysis of molecular conformational space includes: judge whether the molecule has adjacent dihedral angles. If there are adjacent dihedral angles, judge whether the adjacent dihedral angles are coupled by QM calculations. If they are ...
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 ...
particles adsorb inside CNT model, which is got by MD simulation. "The potential energy surface ...
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...
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。 … www.docin.com|基于 1 个网页 更多释义 例句
The potential energy surface (PES) and unimolecular reaction dynamics of stretchedn-butane are investigated, as a model for a stretched "normal" alkane or straight chain polymer. The nature of the PES for stretchedn-butane depends on the extent of stretching. If it is less than that required...
Potential energy surface sensor chip and use of po 优质文献 相似文献 参考文献 引证文献Magnetic bead handling on-chip: new opportunities for analytical applications This review describes recent advances in the handling and manipulation of magnetic particles in microfluidic systems. Starting from the proper...
We present a global potential energy surface for the {tilde A} state of NH{sub 2} (1{sup 2}A') based on application of the reproducing kernel Hilbert space (RKHS) interpolation method to high-quality ab initio (multireference configuration-interaction) results. This surface correlates adiabatic...