【摘要】 精确求解原子、离子及其电子轨道的径向期望值对原子、分子相关性质的研究具有重要意义。本文应用Ｃ．Ｆ．Ｂｕｎｇｅ和Ｊ．Ａ．Ｂａｒｉｅｎｔｏｓ的ＲＨＦ基态原子波函数集和Ｃｌｅｍｅｎｔｉ、Ｒｏｅｔｉ的ＨＦ离子波函数集，采用Ｃ＋＋语言建立了基态原子、离子及其各电子轨道的径向期望值〈ｒｎ〉（－２ｎ５）的面向对象的数据库系统。该系统采用了面向对象的程序设计思想，菜单管理，具有使用方便、便于维护、修改和扩充等特点。利用该系统，不但可以直接计算、查询、修改或补充完善各径向期望值数据，还可由此计算原子（离子）或分子的相关物理、化学参数。更多还原

【Abstract】 The accurate radial expectation values 〈 r n 〉 of atoms and ions are important for the research of atomic and molecular properties. In this paper, Roothaan Hartree Fork atomic wave functions and Hartree Fork ionic wave functions were used to design an Object oriented data base of 〈 r n〉(-2n5 ) for the ground atoms, ions and their orbits ( Z =2-54) with Turbo C ++ . The data base can be conveniently used, protected and expanded by a menu management. Not only the 〈 r n 〉 but the correlated physical and chemical parameters of atoms (ions) and molecules can be calculated and inquired.更多还原