Parametrization of semiempirical models against ab initio crystal data: evaluation of lattice energies of nitrate salts.
A method to estimate the lattice energies E(latt) of nitrate salts is put forward. First, E(latt) is approximated by its electrostatic component E(elec). Then, E(elec) is correlated with Mulliken atomic charges calculated on the species that make up the crystal, using a simple equation involving two empirical parameters. The latter are fitted against point charge estimates of E(elec) computed on available X-ray structures of nitrate crystals. The correlation thus obtained yields lattice energies within 0.5 kJ/g from point charge values. A further assessment of the method against experimental data suggests that the main source of error arises from the point charge approximation.
Beaucamp
Sylvain
S
Commissariat a l'Energie Atomique, Centre d'Etudes du Ripault, BP 16, 37260 Monts, France.
Mathieu
Didier
D
Agafonov
Viatcheslav
V
D002151:Calorimetry; D003461:Crystallography; D008958:Models, Molecular; D009566:Nitrates / Q000737:chemistry*; D017942:Nitric Acid / Q000737:chemistry; D055672:Static Electricity; D013816:Thermodynamics; D014961:X-Ray Diffraction
D009566:Nitrates; D017942:Nitric Acid