We have performed fully periodic ab initio post-Hartree–Fock calculations on three low-temperature molecular phases of solid nitrogen, namely α, γ, and ε. The aim is to characterize the pressure-induced transitions among these phases, which are prototypical molecular crystals, through a periodic local-MP2 method, implemented in the CRYSCOR program. Cohesive energies are computed using extended correlation consistent molecular basis sets, up to quintuple-ζ quality. The MP2 description of equilibrium volumes, pressure–volume curves, and transition pressures is found to be in good agreement with the experiments.

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

ERBA, ALESSANDRO;MASCHIO, LORENZO;SALUSTRO, SIMONE;CASASSA, Silvia Maria
2011

Abstract

We have performed fully periodic ab initio post-Hartree–Fock calculations on three low-temperature molecular phases of solid nitrogen, namely α, γ, and ε. The aim is to characterize the pressure-induced transitions among these phases, which are prototypical molecular crystals, through a periodic local-MP2 method, implemented in the CRYSCOR program. Cohesive energies are computed using extended correlation consistent molecular basis sets, up to quintuple-ζ quality. The MP2 description of equilibrium volumes, pressure–volume curves, and transition pressures is found to be in good agreement with the experiments.
134
074502
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A. Erba; L. Maschio; S. Salustro; S. Casassa
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/84101
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