Atomic polarizability, volume and ionization energy

被引:87
作者
Politzer, P [1 ]
Jin, P [1 ]
Murray, JS [1 ]
机构
[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA
关键词
D O I
10.1063/1.1511180
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Our primary focus in this work has been upon the relationship between atomic polarizability and volume, although we also looked at the role of ionization energy. For approximating volumes in this context, we tried ten different measures of atomic radii, based upon both empirical and theoretical criteria. Our results confirm that the polarizability can be expressed, to good accuracy, as directly proportional to the volume alone, provided that an appropriate set of radii is used. Most effective for the present purpose are (a) the distances to the outermost maxima of the orbital radial densities and (b) outermost orbital [r] values. Our data also support an earlier prediction that the correlation would be enhanced by the inclusion of a slowly varying periodic function of the nuclear charge. (C) 2002 American Institute of Physics.
引用
收藏
页码:8197 / 8202
页数:6
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