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The reaction mechanism of BrO with CH3SH has been investigated by density function theory (DFT) and electronic density topological analysis method. 利用密度泛函和电子密度拓扑分析方法对BrO与CH3SH反应的微观机理进行了理论研究.
Keywords delocalization;ab initio;electron density topological analysis; 离域;从头算;电子密度拓扑分析;
Keywords thioketene S-oxides;methylenimine;cycloaddition;ab initio;electron density topological analysis; 氧化硫代双烯酮;亚胺;环加成;从头算;电子密度拓扑分析;
Keywords Silatranes;UPS;\%Ab initio\%;Chemical bond;Electron density topological analysis; 杂氮硅三环类化合物;紫外光电子能谱;从头算;化学键;电子密度拓扑分析;
Keywords ah initio;cycloaddition;thioketene;thioformaldehyde;electron density topological analysis; 从头算;环加成;硫代双烯酮;硫甲醛;电子密度拓扑分析;
Keywords thioketene;isocyanic acid;cycloaddition;ab initio;electron density topological analysis; 硫代双烯酮;异氰酸;环加成;从头算;电子密度拓扑分析;
Electron density topology analysis 电子密度拓扑分析
electron density topological 电子密度拓扑分析
The geometries of reactants, intermediates, transition states, and products are optimized, and the topological properties of electron density of the chemical bonds are analysed. 优化得到了反应途径中各驻点的几何构型，并采用内禀反应坐标法进行追踪。从量子拓扑学的角度，讨论了在反应过程中各化学键的变化。
It is found that a homogenization in electron density takes place during annealing, which is attributed to the change from topological short range order (TSRO) structural relaxation to chemical short range order (CSRO) structural relaxation. 在一定的退火温度下、随退火时间的增加 ,拓扑短程序弛豫与化学短程序弛豫之间存在一个电子密度均匀化的过程 ;
Distributions of initial electron density in UV-preionization TEA CO2 laser[J]. 引用该论文何宏达;李育德;刘志军;吴建华;陈梅;杨富.
Study of electron density in a high power CW transverse-flow CO2laser[J]. 引用该论文毛英立;程兆谷;王润文;邓志;王之江.
The cleavage and formation of the chemical bonds in the reaction pathway have been discussed by the topological analysis of electronic density. 对反应过程中若干关键点进行了电子密度拓扑分析,讨论了反应进程中键的断裂、生成和化学键的变化规律。
electron density topology 电子密度拓扑分析
The granules of granulocyte are different in electronic density. 对粒细胞的颗粒按照形状和电子密度进行了分类.
Topological analysis of electron density 电子密度拓扑分析
The ability of the ionosphere to reflect these waves is dependent upon normal variations in the electron density at different levels. 电离层反射电波的能力取决于不同高度上电子密度的正常差别。
Then, an implicit expression for electron density and a closed form of threshold voltage are presented fully comprising quantum mechanical (QM) effects. 给出了电子密度的隐式表达式和阈电压的显式表达式，它们都充分考虑了量子力学效应。
The structures of BH+4, BH4, and BH-4 were optimized at the level of B3LYP/6-311+G(d,p) and CCSD/6-311+G(d,p). The topological analyses of electronic density for chemical bonds of the neutral and charged BH4 were performed. 采用密度泛函方法B3LYP和耦合簇方法CCSD分别在6-311+G(d;p)水平上对BH4+、BH4和BH4-的构型进行全优化;并从量子拓扑学的角度对各稳定构型进行电子密度拓扑分析.
The Many electron density granules located around the Golgi apparatus can be observed. 高尔基氏器附近有电子密度较高的球形颗粒;