title: A post-Hartree-Fock study of pressure-induced phase transitions in solid nitrogen: the case of the α, γ, and ε low-pressure phases.
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.
authors.affiliation: Dipartimento di Chimica IFM, Università di Torino, Torino, Italy. alessandro.erba@unito.it
authors.forename: A
authors.initials: A
authors.lastname: Erba
authors.forename: L
authors.initials: L
authors.lastname: Maschio
authors.forename: S
authors.initials: S
authors.lastname: Salustro
authors.forename: S
authors.initials: S
authors.lastname: Casassa
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D044367:Phase Transition; D011312:Pressure; D012984:Software
chemical_list: D009584:Nitrogen