These structural rules are concentratedly expressed by the total coordination numbers and the periodic table of isoelectronic molecules. 这些结构规则以总配位数式和等电子分子周期表为其集中的体现形式。
The geometry optimization of reactants, transition states, intermediates and products are made at MP2/ SDD level and the isoelectronic density graphs of some molecules are plotted. 我们优化了反应通道上各驻点,即反应物、过渡态、中间体和产物的几何构型,并得到了主要驻点的等电子密度分布图。然后在同一水平上计算能量,同时进行零点能校正。