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基于电子能量最一般的均一化条件,提出了计算多原子分子电子能量的两个新公式,并应用于有代表性的例子.与自洽场数据吻合得很好,从而支持了均一性假设.
Based on the most generalization of electron energy, two new formulas for calculating the electron energies of polyatomic molecules are proposed and applied to representative examples, which are in good agreement with the self-consistent field data and thus support the hypothesis of homogeneity.