原子边界半径的半经验方法和从头计算方法关系的探讨

Discussion about Relationship of Atomic Boundary Radii Defined by Semi-Empirical Method and Ab Initio Method

根据计算原子边界半径的理论方法(半经验方法,从头计算方法),对半经验方法与从头计算方法的关系进行了探讨,发现二者具有较好的一致性,这验证了半经验方法中所采用的假设的合理性,由其计算得到的原子边界半径代表着原子的有效半径,且与其它方法所得到的原子半径有着较好的关联.

Relationship of the methods of calculating atomic boundary radii semiempirical method and ab initio method, is discussed . The atomic boundary radii evaluated by semiempirical method are linearly relates with the radii evaluated by ab initio method , which validates the rationality of the semiempirical method. There is a very good correlation between the atomic boundary radii defined and evaluated by semiempirical method and those effective radii measured in various experiments, as well as other traditional sets of radii, which indicates that they are applicable and predicable. So the atomic boundary radii can be used as a measure of the effective radii for atoms .