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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics
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Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

机译：金属碳酸盐和碳酸盐的热力学及其与矿物质能量有关的Mg，Ca，Fe和Cd的水合物

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摘要

The heats of formation of the carbonate, bicarbonate, and bicarbonate/hydroxide metal complexes, including hydrates of Mg2+, Ca2+, Fe2+, and Cd2+, and the oxides, dichlorides, and dihydroxides are predicted from atomization energies using correlated molecular orbital theory at the CCSD(T) level extrapolated to the complete basis set limit following the Feller-Peterson-Dixon (FPD) approach. Using the calculated gas phase values and the available experimental solid-state values, we predicted the cohesive energies of selective minerals. The gas phase decomposition energies of MO, CO2, and H2O follow the order Mg approximate to Ca > Cd Fe and correlate with the hardness of the metal +2 ions. Gas phase hydration energies show that the order is Mg > Fe > Ca approximate to Cd. There are a number of bulk hydrated Mg and Ca complexes that occur as minerals but there are few if any for Fe and Cd, suggesting that a number of factors are important in determining the stability of the bulk mineral hydrates. The FPD heats of formation were used to benchmark a range of density functional theory exchange-correlation functionals, including those commonly used in solid-state mineral calculations. None of the functionals provided chemical accuracy agreement (+/- 1 kcal/mol) with the FPD results. The best agreement to the FPD results is predicted for omega B97X and omega B97X-D functionals with an average unsigned error of 10 kcal/mol. The worst functionals are PW91, BP86, and PBE with average unsigned errors of 32-36 kcal/mol.
机译：在CCSD中使用相关分子轨道理论，预测碳酸盐，碳酸氢盐和氢氧化物/氢氧化物金属配合物的形成热合物，包括Mg 2 +，Ca2 +，Fe2 +和CD2 +，以及氧化物，二氯化物和二羟基氧化物的雾化能量（T）水平推断到彼得森 - 迪克森（FPD）方法后的完整基础设定限制。使用计算的气相值和可用的实验固态值，我们预测了选择性矿物的粘性能量。 Mo，CO 2和H 2 O的气相分解能量遵循大约Mg近似与Ca> Cd Fe，并与金属+ 2离子的硬度相关。气相水合能表明，订单为Mg> Fe> Ca近似达Cd。有许多大块的水合发生矿物质Mg和Ca配合物，但有几乎没有为Fe和镉，这表明一些因素是在确定块状矿物水合物的稳定性是重要的。 FPD形成热量用于基准测试一系列密度泛态型交换功能，包括常用于固态矿物计算的泛态。没有任何功能提供化学精度协议（+/- 1 kcal / mol），FPD结果。到FPD结果的最佳协议预测欧米加B97X和具有10千卡/摩尔的平均无符号误差的ωB97X-d泛函。最糟糕的功能是PW91，BP86和PBE，平均无符号误差为32-36 kcal / mol。

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