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. Author manuscript; available in PMC: 2006 Mar 22.
Published in final edited form as: J Am Chem Soc. 1999 Feb 24;121(7):1565–1573. doi: 10.1021/ja982653+

Table 7.

Comparison of the Ionic Radius r(M2+), the Second Ionization Potential IP(M+), D°0(M+–OH), D°0(M2+–OH−), and Ecou(M2+–OH−)a

M r(M2+)b IP(M+)c D°0(M+–OH)c D°0(M2+–OH−)c Ecou(M2+–OH−)d
Be 0.41 1794.3 536.0 2160.7 2106.1
Mg 0.86 1492.0 299.9 1622.2 1597.7
Ca 1.14 1161.4 454.7 1446.5 1463.2
Sr 1.32 1079.8 431.1 1341.2 1362.7
Ba 1.49 974.1 464.8 1269.2 1281.1
a

Radius in angstroms and energies in kilojoules per mole.

b

Ionic radii are taken from J. E. Huheey, Anorganische Chemie, Walter de Gruyter, Berlin, 1988, p 78f. Values are taken for coordination number four for beryllium and six for the other metals.

c

Zero-point corrected B3LYP/SECP/6-311+G(3df,2pd) values.

d

Coulomb energy of a double positive and a single negative charge at distance M–O1, Figure 4a.