Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O)

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• 作者：Ranajit Saha ; Sudip Pan ; Gabriel Merino ; Pratim K. Chattaraj
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：June 25, 2015
• 年：2015
• 卷：119
• 期：25
• 页码：6746-6752
• 全文大小：508K
• ISSN：1520-5215

文摘

Ab initio computations are carried out to assess the noble gas (Ng) binding capability of BeSO₄ cluster. We have further compared the stability of NgBeSO₄ with that of the recently detected NgBeCO₃ cluster. The Ng鈥揃e bond in NgBeCO₃ is somewhat weaker than that in NgBeO cluster. In NgBeSO₄, the Ng鈥揃e bond is found to be stronger compared with not only the Ng鈥揃e bond in NgBeCO₃ but also that in NgBeO, except the He case. The Ar鈥揜n-bound BeSO₄ analogues are viable even at room temperature. The Wiberg bond indices of Be鈥揘g bonds and the degree of electron transfer from Ng to Be are somewhat larger in NgBeSO₄ than those in NgBeCO₃ and NgBeO. Electron density and energy decomposition analyses are performed in search of the nature of interaction in the Be鈥揘g bond in NgBeSO₄. The orbital energy term (螖E^orb) contributes the maximum (ca. 80鈥?0%) to the total attraction energy. The Ar/Kr/Xe/Rn鈥揃e bonds in NgBeSO₄ could be of partial covalent type with a gradual increase in covalency along Ar to Rn.