Based on their highly sophisticated crossed-beam experimental studies of the Al + CO₂ → AlO + CO reaction, Honma and Hirata have directly challenged the results of earlier theoretical studies of this system. We report high level theoretical studies of this system. It is shown that, consistent with Honma-Hirata experimental conclusions, the previous theoretical prediction of a substantial barrier height for this reaction was incorrect. However, for the structures of the possible intermediates, in agreement with the 1992 theoretical study of Sakai, we find striking disagreement with the experimental conclusion that the O–C–O moiety is nearly linear. The energies of the three entrance channel intermediates lie 14.4, 15.2, and 16.4 kcal mol⁻¹ below separated Al + CO₂.

中文翻译：

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交流：A​​l + CO ₂ →AlO + CO反应：实验与理论

基于对Al + CO ₂ →AlO + CO反应的高度复杂的横梁实验研究，Honma和Hirata直接挑战了该系统的早期理论研究结果。我们报告了该系统的高级理论研究。结果表明，与本间平田的实验结论相一致，以前关于该反应的实际势垒高度的理论预测是不正确的。但是，对于可能的中间体的结构，与Sakai的1992年理论研究一致，我们发现与O–C–O部分几乎是线性的实验结论截然不同。三种入口通道中间体的能量分别位于分离的Al + CO ₂之下的14.4、15.2和16.4 kcal mol ^-1。