【摘要】 由Moseley定律可严格定义量子化学中原子轨道线性组合 (LCAO)的基函数 ,其中的屏蔽常数可由实验完全确定。通过最强化学键原理的计算 ,正确给出了水分子的电偶极矩和总电子能量。更多还原

【Abstract】 According to Moseleys law, basis sets of linear combination of atomic orbitals(LCAO) in quantum chemical calculation can be exactly defined, where the screening constants can be completely determined by experimnts. With further introducing strongest chemical bond princple, total electron energy and electric dipole moment of water molecule have been calculated,and the results are consistent with experiments quite well.更多还原