...Geometry Configuration,Aromaticity,Reaction Barrier,Energies Difference 1 INTRODUCTION [gap=16633]关键词 过渡态,几何构型,芳香性,活化能,能量差 ...
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...于饱和胺的基态和第一电子激发态分子构型理论计算|现代科学仪器|AMPAC,,Amines,,Bond,angles,,Geometry,AMPAC,胺,键角,几何构型-现代科学仪器网-《现代科学仪器》编辑部主办 关键词 AMPAC;胺;键角;几何构型 [gap=694]Key words AMPAC; Amines; Bond angles...
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...科研基金网 关键词:几何构型,势能曲线,从头计算,离散变分方法,molfdir程序包 [gap=1380]Keywords:geometrical structures, potential energy curve, ab initio, discrete variational method, molfdir packag..
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The reaction mechanisms of mercury and HF during coal combustion were investigated by ab initio calculations of quantum chemistry. The geometry optimizations of reactant,transition state and product were performed and the activation energies were calculated.
在此基础上,应用量子化学从头计算研究了煤燃烧过程中汞与氟化氢的反应机理,优化得到反应物、过渡态和产物的几何构型,计算活化能,应用过渡态理论计算反应速率常数。
参考来源 - 煤燃烧中汞与氟化氢的反应机理研究Some one defined the "effective reaction region " as a region of the new bond forming and the old bond breaking. This region is delimited on the MEP where the geometrical structure of reaction molecules would change mightily.
成键和断键发生在反应途径上一个较小的区域,该区域构成“有效反应区间”,即反应分子的几何构型发生强烈变化的区间。
参考来源 - 甲醛和CH·2,447,543篇论文数据,部分数据来源于NoteExpress
这是几何构型决定。
确定了互变异构体及过渡态的几何构型、相对能量和活化能。
The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
本文介绍了实现几何构型的一个行之有效的方法——有向平面法。
This paper describes the method of the directional plane, an effective method to realize the geometrical construction.
This is the instant geometry.
这是几何构型决定。
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