An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (H(x)O(y)) Species

对氢氧 (H(x)O(y)) 物种气相生成焓的评估

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Abstract

We have compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (H(x)O(y)) and selected recommended values for H, O, OH, H(2)O, HO(2), H(2)O(2), O(3), HO(3), and H(2)O(3). The compilation consists of values derived from experimental measurements, quantum chemical calculations, and prior evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al. (1989) thermochemical tables for seven species. For two species, HO(3) and H(2)O(3) (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide supplementary data consisting of molecular geometries, vibrational frequencies, and torsional potentials which can be used to compute thermochemical functions. For all species, we also provide supplementary data consisting of zero point energies, vibrational frequencies, and ion reaction energetics.

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