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Structure and thermodynamics of phosphorus oxide caged clusters

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Abstract

The structure and thermodynamics of the following phosphorus oxide caged clusters were calculated in the gas phase at STP via both the local density approximation (LDA) and a generalized gradient approximation (BLYP) of density functional theory: the experimentally characterized trioxide (P4O6) and pentoxide (P4O10), and in order of thermodynamic preference, the hypothetical P24O60, P8O20, P24O48, and P20O20. All of the hypothetical oxides would dissociate to the pentoxide at equilibrium. Secondarily, the LDA calculation of the enthalpy of formation was unexpectedly superior to the BLYP calculation.

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Authors and Affiliations

  1. Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID, 83415-2208, USA

    R. A. LaViolette & M. T. Benson

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  1. R. A. LaViolette
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  2. M. T. Benson
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Correspondence to R. A. LaViolette.

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Original Russian Text Copyright © 2012 by R. A. LaViolette and M. T. Benson

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 53, No. 1, pp. 54–59, January–February, 2012.

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LaViolette, R.A., Benson, M.T. Structure and thermodynamics of phosphorus oxide caged clusters. J Struct Chem 53, 48–54 (2012). https://doi.org/10.1134/S0022476612010064

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