三氧化硫的原子化热，SO $_3$ -计算热化学的基准
The heat of atomization of sulfur trioxide, SO$_3$ - a benchmark for computational thermochemistry
摘要：
校准从头算（直接耦合簇）计算，包括基组外推，相对论效应，内壳层相关，和一个非谐零点能，预测总原子化能在0 K的SO $_3$为335.96（观察到335.92 $\pm$ 0.19）千卡/摩尔。内极化函数对结合能的SCF部分有很大的贡献（$spd$为40 kcal/mol，$spdfg$为10 kcal/mol）。该分子提出了一个不寻常的障碍，计算密集型理论热化学方法，并建议作为基准。Weizmann-1（W1）理论的一个轻微的修改，提出了显着提高性能的第二排化合物。
英文摘要：
Calibration ab initio (direct coupled cluster) calculations including basis set extrapolation, relativistic effects, inner-shell correlation, and an anharmonic zero-point energy, predict the total atomization energy at 0 K of SO$_3$ to be 335.96 (observed 335.92$\pm$0.19) kcal/mol. Inner polarization functions make very large (40 kcal/mol with $spd$, 10 kcal/mol with $spdfg$ basis sets) contributions to the SCF part of the binding energy. The molecule presents an unusual hurdle for less computationally intensive theoretical thermochemistry methods and is proposed as a benchmark for them. A slight modification of Weizmann-1 (W1) theory is proposed that appears to significantly improve performance for second-row compounds.
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