ab initio calculation

基本解释

Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.
利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。
The ab initio calculations have been performed on the reaction paths of 1, 1- and 1, 2-dehydrogenation of methylamine by the Intrinsic Reaction Coordinate (IRC) method.
本文用内禀反应坐标（IRC）法对甲胺的1，1-和1，2-脱氢反应途径进行了微观动力学解析。
sioc-journal.cn
The ab initio calculations have been performed on the paths of rearrangements on the CH_3N potential energy hypersarface by the Intrinsic Reaction Coordinate (IRC) method.
用内禀反应坐标（IRC）法对CH_3N势能面上的单分子重排反应途径进行了微观动力学解析。