原子和离子的边界半径

The Boundary Radii of Atoms and Ions

假设原子 (离子 )中一个电子所受到的作用势等于其第一电离能的负值 ,定义了原子 (离子 )的边界半径 ,其具有内禀性、唯一性的特点 .借助于MELD从头计算程序 ,计算了原子 (离子 )中一个电子受到的作用势 ,给出了前四周期元素的原子和离子边界半径 .这种半径与传统半径之间存在很好的相关性 ,具有可应用性和预测性 .

The MELD program is employed to evaluate the potential v(r) acting on an electron at the point r within an atom(ion). The boundary radius of an atom(ion) is defined by the classical turning point equation v(r)=-I, where I denotes the first ionization potential of the atom(ion).The boundary radii of atoms and ions of elements from first-to third-row in the periodic table are obtained. The radii of atoms and ions defined in this way have a close correlation with other traditional sets of radii, which indicates that they are applicable and predicable.