The transition states of various possible reaction pathways were obtained and verified by internal reaction coordinate (IRC) analysis.
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 are obtained and are verified by internal reaction coordinate (IRC) analyzing.
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 the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate (IRC).
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。
Manage and coordinate site emergency response team and related systems. Ensure timely effective reaction for emergency.
管理和协调工厂应急响应组织及相关体系，确保对紧急情况的及时有效响应。
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。
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.
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。
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.
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。
The factors of influencing coordinate polymer structure, such as metal ions and ligand, were discussed. The reaction conditions of coordinate polymer were studied.
讨论了影响配合物结构的一些因素；金属离子和配体等。也研究了配位聚合物的反应条件。
Then the new cage-like vinyl silsesquioxanes(VS) were synthesized by the reaction of vinyl-tetra-coordinate silicon with tetraethyl orthosilicate in the condition of tetramethyl ammonium hydroxide.
然后在四甲基氢氧化铵催化下与正硅酸乙酯反应，制得笼状乙烯基倍半硅氧烷；
A highly reactive penta-coordinate organic silicon complex was prepared by the reaction of natural silica with ethylene glycol in the presence of potassium hydroxide.
以无定型二氧化硅为起始原料，与乙二醇、氢氧化钾反应，生成高反应活性的五配位硅钾化合物；
A highly reactive penta-coordinate organic silicon complex was prepared by the reaction of natural silica with ethylene glycol in the presence of potassium hydroxide.
以无定型二氧化硅为起始原料，与乙二醇、氢氧化钾反应，生成高反应活性的五配位硅钾化合物；
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