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本文用“分子中原子的电子云重心偏离原子核模型”(简称电子云移动模型)从头计算了CH_4,NH_3,H_2O,N_2H_2,C_2H_2,C_2H_4等六个多原子分子,连同本文(Ⅰ)中的H_2,F_2,N_2,CO,BF,HF等六个双原子分子的结果证明,这个模型对于STO-3G和双ζ方法都能使分子总能量明显下降,从而表明在分子中原子电子云重心是互相靠近的而不是固定在原子核位置。这个模型可以用来改善各种量子化学计算结果,而不必对该方法作任何改动。 可用这个模型研究分子的几何构型。
In this paper, six polyatomic molecules such as CH_4, NH_3, H_2O, N_2H_2, C_2H_2 and C_2H_4 have been calculated from the “atomic cloud center of gravity shift from atomic nuclei model” (referred to as the electron cloud movement model) , F_2, N_2, CO, BF, HF and other six diatomic molecules proved that this model can significantly reduce the total energy of the molecule for the STO-3G and double ζ methods, indicating that the center of gravity of the atomic electron clouds in the molecule is mutual Close but not fixed in the nucleus. This model can be used to improve a variety of quantum chemistry calculations without having to make any changes to the method. This model can be used to study the molecular geometry.