摘要
利用原子的X_α电荷密度,在采用Norman规则选取原子球半径基础上,根据对大量分子中各原子Norman 半径的计算,提出一条确定原子在不同分子环境下Van der Waals 半径的简单经验公式.用此公式计算了18个常用原子在81个分子中的Van der Weals 半径,并对其物理意义进行了讨论.
This paper presents a empirical formula of calculating van der Waalsradii of atoms which is based on Norman's radii of atoms in MS-Xa met(?)od.The van der Waals radii of the 18 atoms in 81 molecules in common use havebeen calculated by using the formula and the results have been discussed.
关键词
原子
电荷密度
半径
范德华半径
atomic Xα densities
atomic Norman radii
van der Waals radii.
