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Atomic radii for atoms with the 6s
shell outermost: The effective atomic radius and the van der Waals radius from 55
Cs to 80
3.L. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, New York, 1960).
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24.GAMESS, version 10, November, 2004;
24.M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comput. Chem. 14, 1347 (1993).
, M. Sekiya
, and T. Koga
, private communication; these authors once placed the basis sets employed in the present paper in the web page, http://sapporo.center.ims.ac.jp/sapporo/Welcome.do
, but these sets are not currently available. We therefore show them in Supplementary Material [Ref. 29
30.I. D. Brown, The Chemical Bond in Inorganic Chemistry: The Bond Valence Model (Oxford University Press, 2002).
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We consider, for atoms from 55Cs to 80
Hg, the effective atomic radius (r
ear), which is defined as the distance from the nucleus at which the magnitude of the electric field is equal to that in He at one half of the equilibrium bond length of He2. The values of r
ear are about 50% larger than the mean radius of the outermost occupied orbital of 6s, <r
>. The value of r
ear decreases from 55Cs to 56Ba and undergoes increases and decreases with rising nuclear charge from 57La to 70Y b. In fact r
ear is understood as comprising two interlaced sequences; one consists of 57La, 58Ce, and 64Gd, which have electronic configuration (4f
2), and the remaining atoms have configuration (4f
2). The sphere defined by r
ear contains 85%–90% of the 6s
electrons. From 71Lu to 80
Hg the radius r
ear also involves two sequences, corresponding to the two configurations 5d
1 and 5d
2. The radius r
ear according to the present methodology is considerably larger than r
vdW obtained by other investigators, some of who have found values of r
vdW close to <r
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