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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Hydrogen Abstraction Reaction H2S + OH -> H2O + SH: Convergent Quantum Mechanical Predictions
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The Hydrogen Abstraction Reaction H2S + OH -> H2O + SH: Convergent Quantum Mechanical Predictions

机译：氢气抽取反应H2S + OH - > H2O + SH：收敛量子机械预测

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The hydrogen abstraction reaction H2S + OH -> H2O + SH has been studied using the "gold standard" CCSD(T) method along with the Dunning's aug-cc-pVXZ (up to 5Z) basis sets. For the reactant (entrance) complex, the CCSD(T) method predicts a HSH center dot center dot center dot OH hydrogen-bonded structure to be lowest-lying, and the other lower-lying isomers, including the two-center three-electron hemibonded structure H2S center dot center dot center dot OH, have energies within 2 kcal/mol. The similar situation is for the product (exit) complex. With the aug-cc-pV5Z single point energies at the aug-cc-pVQZ geometry, the dissociation energy for the reactant complex to the reactants (H2S + OH) is predicted to be 3.37 kcal/mol, and that for the product complex to the products (H2O + SH) is 2.92 kcal/mol. At the same level of theory, the classical barrier height is predicted to be only 0.11 kcal/mol. Thus, the OH radical will react promptly with H2S in the atmosphere. We have also tested the performance of 29 density functional theory (DFT) methods for this reaction. Most of them can reasonably predict the reaction energy, but the different functional give quite different energy barriers, ranged from -10.3 to +2.8 kcal/mol, suggesting some caution in choosing density functionals to explore the PES of chemical reactions.
机译：使用“金标准”CCSD（T）方法以及宜家的Aug-CC-PVXZ（最多5Z）基集进行研究了氢气抽取反应H2S + OH - > H2O + SH。对于反应物（入口）复合物，CCSD（T）方法将HSH中心点中心点中心点OH氢键结构预测为最低躺线，以及其他下躺式异构体，包括双中心三电子血丝结构H2S中心点中心点中心点OH，在2千卡/摩尔内有能量。类似的情况是产品（退出）复合物。利用Aug-CC-PVQZ几何形状的Aug-CC-PV5z单点能量，预测反应物（H2S + OH）的反应物复合物的解离能为3.37kcal / mol，以及产品复合物产品（H2O + SH）为2.92千卡/摩尔。在相同的理论水平中，预测古典屏障高度仅为0.11千卡/摩尔。因此，OH基团将在大气中迅速与H2S进行反应。我们还测试了这种反应的29个密度函数理论（DFT）方法的性能。它们中的大多数可以合理地预测反应能，但不同的功能给出了相当不同的能量屏障，范围为-10.3至+ 2.8kcal / mol，表明在选择密度函数以探索化学反应的PES。

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