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本文利用 H—F 定理与点电荷近似,计算常见同核双原子分子的键能。在计算中引入电子云电荷自身排斥能的概念,并且给出其经验值,计算结果与实验值比较一致。
In this paper, we use the H-F theorem and point charge approximation to calculate the bond energies of common diatomic molecules. In the calculation, the concept of self-repulsion of electron cloud charge is introduced, and its empirical value is given. The calculated result is in good agreement with the experimental value.