Molecular librations and the α–γ phase transition in solid nitrogen based on the Kihara potential
- 1 January 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (1) , 378-385
- https://doi.org/10.1063/1.438860
Abstract
Properties of solid N2 under pressure have been studied in terms of the Kihara potential consisting of the 6–12 core–core interaction and the electrostatic quadrupole–quadrupole interaction. The observed P–V data, the α–γ phase transition, and the libration frequencies were reproduced satisfactorily in terms of slightly different potential parameter sets for α and γ–N2. It was concluded that in order to reproduce the α–γ phase transition, the molecular shape represented by the electron charge density contour of 0.002 a.u. should be taken into account in the empirical potentials.Keywords
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