Improved electron‐gas model calculations of solid N2 to 10 GPaJournal of Chemical Physics (1984)
AbstractRecently, LeSar and Gordon [J. Chem. Phys. 7 8, 4991 (1983)] reported calculations of the crystal structures of solid N2 and CO2 to 10 GPa using electron‐gas short‐range energies and pairwise dispersion energies that included only the anisotropicC 6/r 6 term. While the calculated zero temperature pressure‐volume curve was in excellent agreement with the experimental results, the structure that was calculated to be most stable at high pressure (the β‐O2structure with space group R3̄m) is not consistent with experimental spectroscopic results. Here we report calculations on solid N2 using a pairwise damped‐dispersion energy that includes terms up to C 1 0/r 1 0. While we fail to predict the low pressure, low temperature P a3(α)–P42/m n m(γ) transition, we find a transition from the P42/m n mstructure to one with a space group R3̄c at 1.9 GPa, in agreement with the experimental transition pressure. The calculated structure is consistent with the high pressure experimental results. Possible distortions of the R3̄c to a R3cstructure were examined, but no distortions were found to 75 GPa.
Citation InformationRichard Alan Lesar. "Improved electron‐gas model calculations of solid N2 to 10 GPa" Journal of Chemical Physics Vol. 81 (1984)
Available at: http://works.bepress.com/richard_lesar/34/