Calculation of structural properties and vibrational frequencies of α- and γ-N2 crystals

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Abstract
The effects of the zero‐point energy, residual forces and torques on the molecules, and molar density, on the calculated lattice frequencies and structural properties of solid α‐ and γ‐N2, are investigated. An intramolecular potential and a parametrized 12‐6 atom–atom intermolecular potential are used to calculate lattice modes, intramolecular modes, sublimation energy, equilibrium unit cell parameters, Grüneizen coefficients, and P–V data. The second virial coefficient is also reasonably reproduced. The α‐to‐γ phase transition is not revealed by the employed intermolecular potential.