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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Three Isomers of Protonated Ethane, C_2H_7~+
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The Three Isomers of Protonated Ethane, C_2H_7~+

机译：质子化乙烷的三个异构体，C_2H_7〜+

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摘要

The fluxional behavior of the protonated ethane ion was examined using both static and dynamic modeling. Static ab initio calculations, including perturbation theory (MP2), coupled cluster (CCSD(T)), and density functional theory, were used to locate various minima, saddle points, and G2-quality relative energies on the potential energy surface for atomic motions. In tandem, Car-Parrinello molecular dynamics simulations were performed to aid the stationary-point search and to examine the stabilities of various isomers at different temperatures. Predicted infrared spectra were also obtained from both techniques. Unlike most previous experimental and theoretical investigations which have focused upon the relative energies and stabilities of 250L褻-C-protonated (bridged) structures and σC-H-protonated (open or "classical") structures, this work establishes the existence of a third isomer, the ion-molecule or solvated-ion complex C_2H_5~+ …H_2, which is the more likely candidate for the second isomer of experiments by Hiraoka and Kebarle and by Yeh, Price, and Lee. The open isomer may still be experimentally unknown. Peculiar discrepancies remain, however, and further experimental work is needed to resolve them.
机译：使用静态和动态模型都检查了质子化乙烷离子的通量行为。静态的从头算起，包括扰动理论（MP2），耦合簇（CCSD（T））和密度泛函理论，用于在原子运动的势能面上定位各种最小值，鞍点和G2质量相对能。同时，进行了Car-Parrinello分子动力学模拟，以帮助进行定点搜索并检查各种异构体在不同温度下的稳定性。预测的红外光谱也从两种技术中获得。与以往的大多数实验和理论研究不同，本研究着重研究LL-C质子化（桥接）结构和σC-H质子化（开放或“经典”结构）的相对能量和稳定性，这项工作确定了第三种异构体，即离子分子或溶剂化的离子络合物C_2H_5〜+…H_2，这是平冈和Kebarle以及Yeh，Price和Lee提出的第二种异构体的更可能的候选者。该开放异构体可能在实验上仍是未知的。然而，仍然存在特殊的差异，需要进一步的实验工作来解决它们。

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