Home – Home – Jornals – Journal of Structural Chemistry 2012 number 1

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.