Energetics of calcium dichloride hydrates; CaCl 2 · n H 2 O ( n = 0, 2, 4, 6). Total lattice potential-energy calculations and the relation between the electrostatic and total energy of the hydrates

This study represents the first series of full lattice-energy calculations performed on various hydrates of the same parent salt. We perform two types of calculation: an unrestricted minimisation (based on multipole-moment calculations of the electrostatic energy) and a LATEN calculation (based on a point-charge evaluation of the electrostatic energy). These calculations (i) lead to a confirmation of the reasonableness of the MANIOC procedure …