Abstract
The CBS-QB3 procedure has been used to compute Δ H and Δ G at 298 and 2000 K for a group of reactions representative of those involved in the combustion of boron in oxygen/fluorine environments. Good agreement is found between the calculated and experimental values of Δ H(298 K), Δ H(2000 K) and Δ G(298 K). Whereas Δ H changes very little between 298 and 2000 K, Δ G can vary quite considerably over this temperature range. At 2000 K, the computed and the experimental Δ G are sometimes in serious disagreement; this is particularly likely when Δ G has a high temperature dependence.
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