Thermodynamic parameters are reported for gaseous hydroxides and oxyhydroxides of Al, Zr, and Y. The structures and vibrational frequencies are calculated using density functional theory with the B3LYP functional. This yields entropies at 298.15 K and heat capacities. The enthalpies are calculated from appropriate reactions and the CCSD(T) (Coupled Cluster, Singles, Doubles, and perturbative Triples) approach. The hydroxide groups are treated as hindered rotors for all species. The results are compared to the limited experimental and theoretical calculations for these species. Finally, the data are put into a database for a free‐energy minimizer and the vapor pressures for each species are compared.

中文翻译：

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高温铝，锆和钇氢氧化物和羟基氧化氢蒸气物质的热力学

报告了Al，Zr和Y的气态氢氧化物和羟基氧化物的热力学参数。使用具有B3LYP泛函的密度泛函理论计算结构和振动频率。这会产生298.15 K的熵和热容。焓是根据适当的反应和CCSD（T）（耦合簇，单打，双打和摄动三重）方法计算得出的。氢氧根被视为所有物种的受阻转子。将结果与这些物种的有限实验和理论计算进行了比较。最后，将数据输入到用于自由能最小化器的数据库中，并比较每种物质的蒸气压。