. Author manuscript; available in PMC: 2006 Jan 6.

Published in final edited form as: J Am Chem Soc. 1999 Mar 10;121(9):1986–1987. doi: 10.1021/ja983232v

Table 1.

Measured Zero-Pressure Limit Arrhenius Parameters and E_O Values Obtained from Master Equation Modeling for Loss of Water from M²⁺(H₂O)₆ Ions^a

M	E_a (kcal/mol)^b	log A^b	E_o (kcal/mol)^c	ΔE_binding (kcal/mol)^d
Mg	19.3 ± 0.6	10.3 ± 0.4	23.5 ± 1.6	24.5,^e 20.8,^f
	12.3 ± 0.4	5.7 ± 0.2	21.1 ± 0.8	19.6,^g 23.7^h
Ca	12.4 ± 0.1	5.8 ± 0.1	21.6 ± 0.8	24.7,^e 18.5,^f 18.8,^g 21.6^h
Sr	12.4 ± 0.3	6.1 ± 0.2	20.6 ± 1.0
Ba	10.3 ± 0.3	5.4 ± 0.2	17.9 ± 0.6

Previously reported B3LYP calculations of successive binding energies are also given.

Reported errors are obtained from linear least squares analysis of the Arrhenius data.

Reported errors indicate both experimental error as well as the range of parameters used in the modeling.

Reference 8.

M²⁺(H₂O)₆.

M²⁺(H₂O)₅(H₂O) where the water in the second shell is H-bonded to one water in the inner shell.

M²⁺(H₂O)₅(H₂O) where the water in the second shell is H-bonded to two different waters in the first shell.

M²⁺(H₂O)₄(H₂O)₂.