计算得到各可能反应途径的过渡态，并经过内禀反应坐标分析加以证实。
The transition states of various possible reaction pathways were obtained and verified by internal reaction coordinate (IRC) analysis.
通过振动频率和内禀反应坐标(IRC)分析，对反应过渡态进行了确认。
The transition states of the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate (IRC).
计算得到各可能反应途径的过渡态，并通过内禀反应坐标(IRC)分析加以证实。
The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analyzing.
研究了芳族自由基负离子裂解反应中沿着反应坐标两个势能超曲面可能存在交叉点的问题。
The possible existence of a crossing point between two potential hypersurfaces along the reaction coordinate for the cleavage reactions of aromatic radical anions is studied.
研究中发现在反应物和产物的构型确定后，用线性反应坐标构造的反应途径和过渡态的构型不是唯一的。
It has been found that there are more than one reaction pathway and more than one transition state determined by linear reaction coordinate between one reactant and one product.
采用过渡态进行内禀坐标（IRC）反应路径的解析方法，得到配合物14在电化学外加质子环境下催化还原质子的可能机理。
We implemented the intrinsic reaction coordinate(IRC)method into DFT framework and applied the combined DFT and IRC method to study the catalytic mechanism of complex 14.
建立了任意斜交曲线坐标系下液体火箭发动机(LRE)内部工作过程的气液两相湍流化学反应流模型。
Two-phase turbulent reacting flow model of the internal operating processes in Liquid Rocket Engine (LRE) is set up in non-orthogonal curvilinear coordinates.
在实验室坐标系下，给出吸能核反应所要求的阈能，其结果与质心系下得到的结果完全一致。
The threshold energy formula of nuclear reaction in which energy is absorbed is obtained using laboratory frame. It is consistent with the result obtained in mass center frame.
在三维任意曲线坐标系下采用不同的亚网格燃烧模型对环形燃烧室火焰筒气液两相湍流瞬态反应流进行大涡模拟。
Two different subgrid-scale combustion models were used for the Large-Eddy Simulation (LES) of turbulent chemical reaction flows in a model combustor with V-gutter flame holder.
通过把实验数据从实验室坐标系转化到质心坐标系，得到反应产物在不同质心角度下的平动能分布和角度分布。
Data measured in the laboratory frame were converted to that in the center-of-mass frame to obtain product kinetic energy distributions and angular distributions in the center-of-mass frame.
通过把实验数据从实验室坐标系转化到质心坐标系，得到反应产物在不同质心角度下的平动能分布和角度分布。
Data measured in the laboratory frame were converted to that in the center-of-mass frame to obtain product kinetic energy distributions and angular distributions in the center-of-mass frame.
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