reaction coordinate
英 [riˈækʃn kəʊˈɔːdɪneɪt]
美 [riˈækʃn koʊˈɔːrdɪneɪt]
网络 反应坐标
双语例句
- Vibration analysis and intrinsic reaction coordinate ( IRC) calculation at the same level have been applied to validate the connection of the stationary points.
振动分析和IRC计算证实了中间体和过渡态的真实性和相互连接关系； - A numerical code is proposed to calculate the deflagration pressure fields of flammable gas cloud under weak ignition, which is deduced from combustion reaction model and gas dynamics equations in spherical coordinate.
利用球形流体力学方程和燃烧反应模型导出了无约束气云弱点火爆燃过程的压力分布场，编制了求解压力场的计算程序，可计算不同尺寸气云爆炸时各点的爆炸压力值。 - Then, the changes of the geometrical structures and the energies of the stationary points were analyzed by using the intrinsic reaction coordinate ( IRC) method. Zero-point energy correction has been done along the minimum energy path ( MEP) for each reaction.
然后依据反应途径的内禀反应坐标（IRC）理论，计算并分析了IRC途径上各驻点分子结构的变化和能量的变化，对沿反应最小能量途径的一系列驻点进行了零点能校正； - 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。 - The Alanine schiff base was synthesized by the reaction of Alanine with salicylaldehyde first. Then it was used as a ligand to coordinate with Mn Ac to obtain a complex ( Sal-Ala-Mn).
利用丙氨酸和水杨醛合成了席夫碱Mn（Ⅲ）配合物（Sal-Ala-Mn）。 - Analysis the imaginary vibration mode of all transition states in order to test the transition states. IRC ( intrinsic reaction coordinate) was made for confirming the existence of the transition states, further.
对所有过渡态的虚频振动模式进行了分析，并进一步作IRC（内禀反应坐标）路径分析，来最终确认我们所找的过渡态是准确的。 - The minimum-energy path was calculated by the intrinsic reaction coordinate theory ( IRC) at the above theory level, then the reaction path along the IRC was discussed.
在相同理论水平上用内禀反应坐标理论（IRC）对最小能量途径进行计算，并进行了详细的讨论。 - 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。 - More than One Reaction Pathway Determined by Linear Reaction Coordinate in Some Charge Transfer Reactions
某些电荷转移反应中线性反应坐标确定的反应途径的非唯一性 - For the transition states, the calculation of internal reaction coordinate ( IRC) has been used to validate them.
对各过渡态，利用内禀反应坐标IRC来进行验证。 - Vibration analysis is carried out to confirm its identity as a transition structure. The intrinsic reaction coordinate is performed to search the minimum energy path.
通过优化计算找到了反应的过渡态，且振动分析确认了过渡态的结构，并用内禀反应坐标方法确定了能量最低反应路径。 - Every transition state is confirmed by the numbers of virtual frequency and the intrinsic reaction coordinate ( IRC) paths.
通过振动分析的虚频数和内禀反应坐标（IRC）计算，确认了反应涉及的每一个过渡态。 - Firstly, determine the evaluation index system of vendors selection with the rapidly reaction principle of supply chain. The principle can coordinate the interests of all parties very well.
针对供应链的快速反应原则，即，对新产品的快速反应，能让各方利益协调一致，适应性强，结合前人研究本文确定了供应商选择评价的评价指标体系。 - Besides, the salient effect and armature reaction of electrically excited synchronous motor effects the system is analyzed and the control strategy of the rotor field current and the stator exciting current in arbitrary rotation coordinate system is proposed.
分析了电励磁同步电机凸极效应和电枢反应对系统的影响，提出了基于任意旋转坐标系的转子励磁电流与定子激磁电流统一控制策略，可实现气隙磁链的动态快速补偿及稳态有效控制。 - In the reaction, urea plays two roles: one is as a combustion reagent, and the other is to coordinate with raw materials, which abruptly reduces the reaction active energy.
在反应过程中，尿素既作为燃烧剂又作为高活性配体与原料络合，从而大幅度降低了反应活化能，实现了在较低温度下铌酸锂的合成。 - Enhance the coordination control ability of boiler and power grid dispatching, raising overall reaction rate of coordinate control system, further meet the power grid output of the unit for rapid adjustment requirements.
增强了与锅炉及电网调度协调控制能力，提高协调控制系统整体的反应速度，进一步满足电网对机组的出力进行快速调节的要求。 - Single point energy was calculated at B3LYP/ 6-311+ ( 2df, p) level. The reaction paths were verified by the intrinsic reaction coordinate ( IRC) method.
用内禀反应坐标（IRC）的方法验证了反应路径，并在B3LYP/6-311+（2df，p）水平上进行了单点能计算。