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• W2170877085 abstract "Molecular orbital calculations were carried out for the neutral and ionic species that occur in the gas-phase chemistry of magnesium in the presence of oxygen and hydrogen including Mg+, MgO, MgOH, MgOH+, MgOH2+, Mg(OH)2, HOMgOH2+, and the hydrate structure MgOH+ … (OH2). Standard enthalpies of formation for these species were obtained from single-point calculations at the QCISD(T)(full)/6-311++G(2df,p) and CCSD(T)(full)/6-311++G(2df,p) levels of theory using geometrical parameters obtained from MP2(full)/6-311++G(d,p) optimizations. These ΔHf0 values provide a recommended and self-consistent set with uncertainties as small as ±12.6 kJ mol−1 (±3 kcal mol−1) for deriving thermodynamic properties. The properties of interest include the proton affinities PA2980 of MgO, MgOH, and Mg(OH)2, ionization energy IE00 of MgOH, bond dissociation energies D00 of Mg–O, Mg–OH, MgO–H, HOMg–OH, Mg–OH+, H2O–Mg+, and H2O–MgOH+; the latter two are hydration energies. Values in the literature, both experimental and theoretical, for many of these quantities show considerable scatter and a detailed comparison is made. Magnesium ions in fuel-rich, H2–O2–N2 flames at atmospheric pressure in the temperature range 1820–2400 K were investigated experimentally by sampling the flames doped with magnesium through a nozzle into a mass spectrometer. It was shown that the interconversion of Mg+ and MgOH+ proceeds by way of the three-body reaction of Mg+ with OH, in support of Sugden’s criterion that this occurs in flames if the weak HO–Mg+ bond has a dissociation energy less than 335 kJ mol−1. The proton affinity PA2980(MgO) was measured to be 1056 ± 29 kJ mol−1 (252 ± 7 kcal mol−1) along with approximate values for PA2980(MgOH) = 919 kJ mol−1 (220 kcal mol−1) and PA2980[Mg(OH)2] = 878 kJ mol−1 (210 kcal mol−1). Values were estimated for the electron–ion recombination coefficient for MgHmOn+ molecular ions of 2 × 10−7 cm3 molecule−1 s−1, and for Mg+ of 4 × 10−24 T−1 cm6 molecule−2 s−1 similar to those for alkali metal ions. Finally, small rate coefficients for the chemi-ionization of magnesium via the reactions of Mg + OH and MgO + H to give MgOH+ were estimated to be 4.832 × 10−9 exp(−55 700/T) and 3.341 × 10−9 exp(−32 970/T) cm3 molecule−1 s−1, respectively." @default.
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• W2170877085 date "1999-04-01" @default.
• W2170877085 modified "2023-10-17" @default.
• W2170877085 title "Magnesium chemistry in the gas phase: calculated thermodynamic properties and experimental ion chemistry in H2–O2–N2 flames" @default.
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• W2170877085 doi "https://doi.org/10.1016/s1387-3806(99)00002-0" @default.
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