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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Connection between the upper and lower energy regions of the potential energy surface of the ground electronic state of the HSO _2 system
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Connection between the upper and lower energy regions of the potential energy surface of the ground electronic state of the HSO _2 system

机译：HSO _2系统的地电子态势能面的上，下能量区之间的连接

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摘要

The importance of the HSO _2 system in atmospheric and combustion chemistry has motivated several works dedicated to the study of associated structures and chemical reactions. Nevertheless, controversy still exists about a possible connection between the upper and lower energy regions of the potential energy surface (PES) for the ground electronic state of the system. Very recently, a path to connect these regions was proposed based on studies at the CASPT2/aug-cc-pV(T+d)Z level of calculation but the small energy difference between some of the transitions states along that path suggested the necessity of calculations at a higher level of theory. In the present work, we report a CCSD(T)/aug-cc-pV(T+d)Z study of the stationary states associated to the proposed connection path, including assessment of the most reliable complete basis set (CBS) extrapolation scheme for the system. Among the new features, the present calculations show that there are no structures corresponding to the HSO _2(b) minimum and the TS3 saddle point obtained at the CASPT2 level and that the connection path between the upper and lower energy regions of the PES for the ground electronic state involves only one transition state and most probably more than one electronic state.
机译：HSO _2系统在大气化学和燃烧化学中的重要性激发了一些致力于研究相关结构和化学反应的工作。然而，对于系统的接地电子状态，势能表面（PES）的上，下能量区域之间的可能连接仍然存在争议。最近，在CASPT2 / aug-cc-pV（T + d）Z计算水平上的研究基础上，提出了连接这些区域的路径，但沿该路径的某些过渡态之间的能量差异很小，表明有必要在更高的理论水平上进行计算。在当前的工作中，我们报告了与建议的连接路径相关的稳态的CCSD（T）/ aug-cc-pV（T + d）Z研究，包括评估最可靠的完整基础集（CBS）外推方案对于系统。在这些新功能中，当前计算结果表明，在CASPT2级别上没有对应于HSO _2（b）最小值和TS3鞍点的结构，并且PES上下能量区域之间的连接路径地面电子状态仅涉及一个过渡状态，最有可能涉及多个电子状态。

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