Theoretical Prediction of XRgCO+ Ions (X = F, Cl, and Rg = Ar, Kr, Xe)

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• 作者：Debashree Manna ; Ayan Ghosh ; Tapan K. Ghanty
• 刊名：Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：December 27, 2013
• 年：2013
• 卷：117
• 期：51
• 页码：14282-14292
• 全文大小：257K
• ISSN：1520-5215

文摘

In this work we have predicted novel rare gas containing cationic molecules, XRgCO⁺ (X = F, Cl and Rg = Ar, Kr, Xe) using ab initio quantum chemical methods. Detail structural, stability, vibrational frequency, and charge distribution values are reported using density functional theory, second-order M酶ller鈥揚lesset perturbation theory, and coupled-cluster theory based methods. These ions are found to be metastable in nature and exhibit a linear geometry with C_鈭瀡 symmetry in their minima energy structures, and the nonlinear transition state geometries are associated with C_s symmetry. Except for the two-body dissociation channel (Rg + XCO⁺), these ions are stable with respect to all other dissociation channels. However, the connecting transition states between the above-mentioned two-body dissociation channel products and the predicted ions are associated with sufficient energy barriers, which restricts the metastable species to transform into the global minimum products. Thus, it may be possible to detect and characterize these metastable ions using an electron bombardment technique under cryogenic conditions.