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为了弄清水分子几何构象的产生机制,构造了“2H+O=H_2O”的虚拟反应,利用前线轨道理论的化学反应三原则结合分子点群方法,得到了分子轨道轮廓图和能级图;并利用能级图解释了H_2O的结构。结果说明,虚拟反应方法结合点群理论在定性处理分子的电子结构方面具有较为直观的特点,所得结果能够为了解分子的电子结构特点和稳定性提供很有价值的信息。
In order to find out the mechanism of the geometrical conformation of water molecules, a virtual reaction of “2H + O = H_2O ” was constructed. Using the principle of frontier orbital theory and the molecular point group method, molecular orbital contour maps and energy level maps The H 2 O structure was explained by the energy level diagram. The results show that the virtual reaction method combined with point-group theory has a more intuitive character in the qualitative treatment of the electronic structure of the molecule. The obtained results can provide valuable information for understanding the electronic structure and stability of the molecule.