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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
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Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

机译：第一和第二行过渡金属热化学的基于伪势的相关一致复合方法（rp-ccCA）

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摘要

The relativistic-pseudopotential correlation consistent composite approach (rp-ccCA) was used to determine the enthalpy of formation (Delta H-f) of 24 first row (3d) transition metal compounds. The rp-ccCA-derived Delta H-f's were compared to Delta H-f's previously obtained with an all-electron composite method for transition metals (ccCA-TM). For the 3d metal systems, rp-ccCA achieves transition metal accuracy, within 3 kcal/mol of reliable experimental data, overall. By utilizing pseudopotentials within the rp-ccCA methodology, we observed a significant computational time savings (53%) in comparison to the all-electron basis sets employed within ccCA-TM. With the proven reliability and accuracy of rp-ccCA, the methodology was employed to construct a calibration set of 210 second-row (4d) transition metal compounds and their Delta H-f's. The 4d calibration set is referred to as 4dHf-210. Within the 4dHf-210 set, there were 61 molecules with available experimental data. The average experimental uncertainty was 4.05 kcal/mol and the mean absolute deviation of rp-ccCA was 3.64 kcal/mol, excluding outliers (10 total). This study provides a large set of energetics that can be used to gauge existing and future computational methodologies and to aid experimentalists in reaction design.
机译：相对论-假电位相关一致复合方法（rp-ccCA）用于确定24个第一行（3d）过渡金属化合物的形成焓（ΔH-f）。将rp-ccCA衍生的Delta H-f与先前使用全电子复合过渡金属（ccCA-TM）获得的Delta H-f进行了比较。对于3d金属系统，rp-ccCA总体上可在3 kcal / mol的可靠实验数据范围内达到过渡金属精度。通过使用rp-ccCA方法中的伪电位，与ccCA-TM中使用的全电子基集相比，我们观察到了显着的计算时间节省（53％）。凭借rp-ccCA的可靠可靠性和准确性，该方法被用于构建210组第二行（4d）过渡金属化合物及其Delta H-f的校准集。 4d校准集称为4dHf-210。在4dHf-210组中，有61个分子具有可用的实验数据。实验的平均不确定度为4.05 kcal / mol，rp-ccCA的平均绝对偏差为3.64 kcal / mol，不包括异常值（总计10个）。这项研究提供了大量的能量学，可用于评估现有和未来的计算方法，并帮助实验人员进行反应设计。

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