title: Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2O as an example.
abstract: Combining classical force fields for the Hartree-Fock (HF) part and the method of increments for post-HF contributions, we calculate the cohesive energy of the ordered and randomly disordered nitrous oxide (N2 O) solid. At 0 K, ordered N2 O is most favorable with a cohesive energy of -27.7 kJ/mol. At temperatures above 60 K, more disordered structures become compatible and a phase transition to completely disordered N2 O is predicted. Comparison with experiment in literature suggests that experimentally prepared N2 O crystals are mainly disordered due to a prohibitively high activation energy of ordering processes. © 2015 Wiley Periodicals, Inc.
authors.affiliation: Institut für Chemie und Biochemie, Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustraße 3, 14195, Berlin, Germany.
authors.forename: Carsten
authors.initials: C
authors.lastname: Müller
authors.affiliation: The Ångström Laboratory, Department of Chemistry, Box 538, 751 21 Uppsala, Sweden, present address: Solstrålevägen 135, 74335, Storvreta, Sweden.
authors.forename: Daniel
authors.initials: D
authors.lastname: Spångberg
keywords: cohesive energy; electron correlation effects in solids; molecular crystals; nonperiodic solids