Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2o as an example. Issue 18 (14th May 2015)

• Record Type: Journal Article
• Authors: Müller, Carsten; Spångberg, Daniel
• Is Part Of: Journal of computational chemistry. Volume 36:Issue 18(2015)
• Page Start: 1420
• Page End: 1427
• Publication Date: 2015-05-14
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23939
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>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 (N₂O) solid. At 0 K, ordered N₂O 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 N₂O is predicted. Comparison with experiment in literature suggests that experimentally prepared N₂O crystals are mainly disordered due to a prohibitively high activation energy of ordering processes. © 2015 Wiley Periodicals, Inc.</p> </abstract>