화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.109, No.34, 16469-16473, 2005
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.