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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparative ab initio study of the structures and stabilities of the ethane dication C2H62+ and its silicon analogues Si2H62+ and CSiH62+
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Comparative ab initio study of the structures and stabilities of the ethane dication C2H62+ and its silicon analogues Si2H62+ and CSiH62+

机译：乙烷离子C2H62 +及其硅类似物Si2H62 +和CSiH62 +的结构和稳定性的从头算研究

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摘要

Ab initio MP2/6-311G** and QCISD(T)/6-311G** levels as well as Gaussian-2 theory were used to perform a comparative study of the structures and stabilities of the ethane dication C2H62+ and its silicon analogues Si2H62+ and CSiH62+. Similar to previous HF/6-31G* results, our present calculations also indicate that the two-electron three-center (2e-3c) bonded carbonium-carbenium structure 1 is more stable than the doubly hydrogen bridged diborane-type structure 2 by about 12 kcal/mol. For the silicon analogue Si2H62+ the calculations, however, indicate that the 2e-3c bonded siliconium-silicenium structure 8 is about 9 kcal/mol less stable than doubly hydrogen bridged structure 9. Similar results were also computed for carbon-silicon mixed CSiH62+ dication structures. These studies are in agreement with the more electropositive character of silicon compared to carbon. Possible dissociation paths of the minimum structures were also calculated.
机译：使用从头算的MP2 / 6-311G **和QCISD（T）/ 6-311G **水平以及高斯2理论对乙烷基离子C2H62 +及其硅类似物Si2H62 +的结构和稳定性进行了比较研究。和CSiH62 +。与以前的HF / 6-31G *结果相似，我们目前的计算结果还表明，双电子三中心键合的碳-碳结构1比双氢桥联的乙硼烷型结构2稳定大约2倍。 12大卡/摩尔但是，对于硅类似物Si2H62 +，计算表明，2e-3c键合的硅-硅结构8的稳定性比双氢桥结构9的稳定性低约9 kcal / mol。对于碳-硅混合的CSiH62 +指示结构，也计算出了相似的结果。 。这些研究与硅相比碳具有更高的正电特性。还计算了最小结构的可能解离路径。

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