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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families
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An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families

机译：基于明确相关耦合簇理论的自动化热化学协议：甲基和乙基过氧基

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摘要

An automated computational thermochemistry protocol based on explicitly correlated coupled-cluster theory was designed to produce highly accurate enthalpies of formation and atomization energies for small- to medium-sized molecular species (3-12 atoms). Each potential source of error was carefully examined, and the sizes of contributions to the total atomization enthalpies were used to generate uncertainty estimates. The protocol was first used to generate total atomization enthalpies for a family of four molecular species exhibiting a variety of charges, multiplicities, and electronic ground states. The new protocol was shown to be in good agreement with the Active Thermochemical Tables database for the four species: the methyl peroxy radical, methoxyoxoniumylidene (methyl peroxy cation), methyl peroxy anion, and methyl hydroperoxide. Updating the Active Thermochemical Tables to include those results yielded significantly improved accuracy for the formation enthalpies of those species. The derived protocol was then used to predict formation enthalpies for the larger ethyl peroxy family of species.
机译：基于明确相关耦合簇理论的自动化计算热化学协议被设计为产生高精度的形成和雾化能量，用于小于中尺寸的分子物质（3-12原子）。仔细检查每个潜在的误差来源，并且使用对总雾化焓的贡献的大小来产生不确定性估计。首先，该方案首先用于为呈现各种电荷，多重性和电子地面态的四种分子种类产生总雾化焓。显示新的协议与四种物种的活性热化学表数据库吻合良好：甲基过氧基团，甲氧基氧基甲苯（甲基过氧阳离子），甲基过氧阴离子和甲基氢过氧化甲基。更新有源热化学表以包括这些结果产生的结果显着提高了这些物种的形成焓的精度。然后使用衍生的方案来预测较大的乙基过氧系列物种的形成焓。

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