ab initio calculation

基本解釋

Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.
利用第一性原理贗勢(shì)法，采用6層原子層的層晶模型研究了完整銅表面、含空位缺陷表面的性質(zhì)。
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.
本文用內(nèi)稟反應(yīng)坐標(biāo)（IRC）法對(duì)甲胺的1，1-和1，2-脫氫反應(yīng)途徑進(jìn)行了微觀(guān)動(dòng)力學(xué)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.
用內(nèi)稟反應(yīng)坐標(biāo)（IRC）法對(duì)CH_3N勢(shì)能面上的單分子重排反應(yīng)途徑進(jìn)行了微觀(guān)動(dòng)力學(xué)解析。