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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bonding analysis of the [C_2O_4]~(2+) intermediate formed in the reaction of CO_2~(2+) with neutral CO_2
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Bonding analysis of the [C_2O_4]~(2+) intermediate formed in the reaction of CO_2~(2+) with neutral CO_2

机译：CO_2〜（2+）与中性CO_2反应中形成的[C_2O_4]〜（2+）中间体的键合分析

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摘要

The bonding patterns of the [C_2O_4]~(2+) dication formed upon interaction of CO_2~(2+) with neutral CO_2 are investigated using the analysis of domain-averaged Fermi holes (DAFHs). The DAFH approach provides an explanation for the previously observed "asymmetry" of the energy deposition in the pair of CO _2~+ monocations formed in the thermal reaction CO _2~(2+) + CO_2 → [C_2O _4]~(2+) → 2 CO_2~+, specifically that the CO_2~+ monocation formed from the dication dissociates far more readily than the CO_2~+ monocation formed from the neutral molecule. The bonding pattern is consistent with a description of intermediate [C_2O_4]~(2+) as a complex between the triplet ground state of CO_2~(2+) with the singlet ground state of neutral CO_2, which can, among other pathways, smoothly proceed to a nondegenerate pair of ~4CO _2~+ + ~2CO_2~+ where the former stems from the dication and the latter stems from the neutral reactant. Hence the "electronic history" of the components is retained in the [C_2O_4]~(2+) intermediate. In addition, dissociation of ~4CO_2~+ is discussed based on CCSD and CASSCF calculations. Equilibrium geometries for the ground electronic states of CO_2~(0/+/2+) and some other relevant structures of CO_2~+ are determined using the MRCI method.
机译：利用域平均费米空穴（DAFHs）分析研究了CO_2〜（2+）与中性CO_2相互作用时形成的[C_2O_4]〜（2+）指示键的结合方式。 DAFH方法解释了先前观察到的在热反应CO _2〜（2+）+ CO_2→[C_2O _4]〜（2+）中形成的一对CO _2〜+单阳离子中能量沉积的“不对称性”。 →2 CO_2〜+，特别是由指示剂形成的CO_2〜+单阳离子比由中性分子形成的CO_2〜+单阳离子更容易解离。键合模式与中间体[C_2O_4]〜（2+）的描述一致，该中间体为CO_2〜（2+）的三重态与中性CO_2的单重态之间的复合物，除其他途径外，还可以平稳继续进行〜4CO _2〜+ +〜2CO_2〜+的简并对，其中前者源自指示剂，后者源自中性反应物。因此，组分的“电子历史”保留在[C_2O_4]〜（2+）中间体中。此外，基于CCSD和CASSCF计算，讨论了〜4CO_2〜+的离解。利用MRCI方法确定了CO_2〜（0 / + / 2+）的基态电子态和CO_2〜+的一些其他相关结构的平衡几何。

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