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Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N(2)o as an example
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2015 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 36, no 18, 1420-1427 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 36, no 18, 1420-1427 p.
Keyword [en]
cohesive energy, nonperiodic solids, molecular crystals, electron correlation effects in solids
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-258317DOI: 10.1002/jcc.23939ISI: 000356310800007PubMedID: 25976008OAI: oai:DiVA.org:uu-258317DiVA: diva2:841914
Funder
Swedish Research CouncileSSENCE - An eScience Collaboration
Available from: 2015-07-15 Created: 2015-07-13 Last updated: 2017-12-04Bibliographically approved

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