摘要
基于约化密度矩阵理论，导出以与标度核电荷相应的二电子原子的能级为参数的多电子多原子分子的能量表达式．提出电子对平均几率函数表达式。以双原子分子的计算为例，证明了这方法的有效、可靠与简便．
Based on the reduced density matrix theory, the energy expressions of the many-electron polyatomic molecules have been derived, which have been expressed as the function of the energy levels of the two-electron atoms with the scaled nuclear charges. The function.of the average probability of the electron-pair has been given, The results of some diatoms show the efficiency, convenience and accuracy of this new method.
关键词
密度矩阵理论
分子能量
原子能级
reduced density matrix theory, average probability of the electron-pair, energy of molecule
