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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Coupled-Cluster Study of the Lower Energy Region of the Ground Electronic State of the HSO2 Potential Energy Surface
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Coupled-Cluster Study of the Lower Energy Region of the Ground Electronic State of the HSO2 Potential Energy Surface

机译：HSO2势能面电子基态低能区的耦合聚类研究

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摘要

This work reports CCSD(T)/aug-cc-pV(T+d)Z ab initio calculations for the lower energy region of the ground electronic state of the HSO2 system. Optimized geometries, total energies, zero-point vibrational energies, frequencies, complete basis set extrapolations, and reaction paths are reported at the same level of calculation. The connection of the two minima (synperiplanar HOSO and HSO2) with the dissociation limit H + SO2 through the van der Waals minimum HSO2 was established. An important quantitative discrepancy with previous works is the fact that at the present level of calculation the energy difference between transition states connecting the global minimum synperiplanar HOSO to the HSO2 minimum (TSs) and to the van der Waals minimum H SO2 (TSs) is negligible, implying that the forward barriers after the synperiplanar HOSO global minimum have practically the same height. This result suggests that these two transition states may be involved in the path of the global minimum toward the exit channel H + SO2. As a consequence, trajectories for the OH + SO collisions could evolve through the well formed by the HSO2 minimum, therefore opening two competitive channels for the OH + SO > H + SO2 reaction, a fact never reported in trajectory calculations.
机译：这项工作报告了HSO2系统地面电子状态的较低能量区域的CCSD（T）/ aug-cc-pV（T + d）Z从头算。在相同的计算级别上报告了优化的几何形状，总能量，零点振动能量，频率，完整的基集外推和反应路径。通过范德华最小HSO2建立了两个极小值（同平面HOSO和HSO2）与解离极限H + SO2的连接。与以前的工作存在重要的定量差异是，在当前的计算水平上，将全局最小同平面HOSO与HSO2最小值（TSs）和范德华最小值H SO2（TSs）连接的过渡态之间的能量差可以忽略不计，这意味着后平面HOSO全局最小值之后的前向障碍实际上具有相同的高度。该结果表明，这两个过渡状态可能涉及朝向出口通道H + SO2的全局最小值的路径。结果，OH + SO碰撞的轨迹可能会通过由HSO2最小值形成的井演化，因此为OH + SO> H + SO2反应打开了两个竞争通道，这一事实在轨迹计算中从未报道过。

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