Atomic polarizability, volume and ionization energy

Abstract

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.

Reaction induced phase-separation controlled by molecular topology

“…6(e)), whereas, the other phase comprises mostly long linear chains reacted only at the ends. The density difference can be estimated by the method of group contribution suggested by Bondi [30,31]. Using this method Dr was calculated to be 0.06 g/cm 3 for the vinyl-terminated system and 0.02 g/cm 3 for the hydroxyl-terminated system.…”

Atomic volumes and polarizabilities in density-functional theory

“…Interestingly, in the statistical theory of atoms 10-12 a formula for po-larizability can be derived, [Eqs. (6), (7), and (14) in Ref. 12 and Eq.…”

The effect of geometry on cluster polarizability: Studies of sodium, copper, and silicon clusters at shape-transition sizes

“…The correlation between polarizability and electronic volume has also been addressed for single atoms and some small molecules. [59][60][61][62][63][64] To explore the connection between α and cluster volume one must define the latter quantity. One approach is to compute the volume inside a specified charge density contour.…”