intrinsic reaction coordinate
英 [ɪnˈtrɪnzɪk riˈækʃn kəʊˈɔːdɪneɪt]
美 [ɪnˈtrɪnzɪk riˈækʃn koʊˈɔːrdɪneɪt]
内禀反应坐标
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； - 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； - 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。 - 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。 - 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。