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On the thermodynamic stability of ArO4
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1999 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 103, no 41, 8295-8302 p.Article in journal (Refereed) Published
Abstract [en]

The argon tetroxide molecule, ArO4, and the isoelectronically associated perchlorate, ClO4-, and sulfate, SO42-, ions are investigated on different levels of ab initio theory. The equilibrium structures, harmonic vibrational frequencies, and heats of formation are computed applying density functional theory, second order Moller-Plesset perturbation, singles and doubles coupled-cluster with triples corrections, and Bruekner’s doubles coupled-cluster with triples corrections methods in conjunction with various one-particle basis sets. The calculations demonstrate that the description of the bond characteristics in argon tetroxide is sensitive to the applied level of theory. A careful analysis of the global potential energy surface shows that a stationary point exists for the ArO4 complex corresponding to a local mininium. The calculated equilibrium Ar-O bond distance of 1.48 Angstrom for this structure is slightly longer than the corresponding bond length of the perchlorate ion. Harmonic frequencies for ArO4 obtained using Bruekner’s doubles coupled-cluster with triples corrections are found to have a similar pattern like those obtained for the isoelectronic series of ions SiO44-, PO43-, SO42-, ClO4-. Using the concept of an isodesmic reaction, the enthalpy of formation of ArO4 is determined to be endothermic by as much as 1236 kJ/mol. The present theoretically predicted strong endothermicity and the large Ar-O bond distance are in conflict with the monotonic trends obtained for the isoelectronic ions, but can be supported by other chemical extrapolation schemes.

Place, publisher, year, edition, pages
1999. Vol. 103, no 41, 8295-8302 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143921DOI: 10.1021/jp991317sISI: 000083375800024OAI: oai:DiVA.org:uu-143921DiVA: diva2:394386
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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