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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Sulfur Cluster Dianions
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Sulfur Cluster Dianions

机译：硫簇离子

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摘要

Free dianionic sulfur clusters have been studied by standard ab initio methods. Chainlike S_n~(2-) isomers have been found to exhibit nonlinear twisted geometries, and the onset of electronic stability in this series is predicted to occur at n = 7. S_8~(2-) is the smallest system clearly stable with respect to electron autodetachment and is predicted to be sufficiently long-lived to allow the observation in a mass spectrometer. Branched isomers have been found to be electronically more stable than the corresponding chainlike isomers but are expected to be more sensitive to fragmentation. The bonding mechanisms of the excess electrons in the different isomers are discussed, and the stable systems are compared to other small gas-phase dianions. Our results broaden the overall picture of isolated dianionic species.
机译：通过标准的从头算方法研究了游离的双阴离子硫簇。已经发现链状S_n〜（2-）异构体表现出非线性扭曲的几何形状，并且该系列电子稳定性的发作预计会出现在n = 7的情况下。S_8〜（2-）是最小的体系，相对于电子自动分离，预计寿命足够长，可以在质谱仪中观察。已经发现支链异构体比相应的链状异构体在电子上更稳定，但是预期对断裂更敏感。讨论了不同异构体中过量电子的键合机理，并将稳定的体系与其他小的气相二价阴离子进行了比较。我们的结果拓宽了分离的双阴离子物质的总体情况。

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