Density‐functional theory for solid nitrogen and carbon dioxide at high pressureJournal of Chemical Physics (1983)
AbstractStructural properties of solid N2 and CO2 under pressure have been studied with a recently reported theory. The model allows for calculation of the structure and dissociation energy of molecular crystals, using no empirical parameters where dispersion energy is included as a sum of the pair interactions. Comparison with available low temperature experimental results shows good agreement with average errors in lattice constants of about 1% and in lattice energies of about 6%. Calculations were performed on nitrogen in a number of structures, including the experimentally observed P a3 (α), P42/m n m (γ), P63/m m c (β), and P m3nstructures, as well as a recently proposed structure with space group R3̄m. The R3̄mstructure was found to be more stable than the P a3 structure at about 10 kbar. Calculations were carried out on carbon dioxide in the P a3 structure. Comparison of the calculated pressure‐volume curves with room temperature experimental curves to 100 kbar shows very close agreement for both N2 and CO2.
Citation InformationRichard Alan Lesar and R. G. Gordon. "Density‐functional theory for solid nitrogen and carbon dioxide at high pressure" Journal of Chemical Physics Vol. 78 (1983)
Available at: http://works.bepress.com/richard_lesar/35/