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Noble Gas Hydrides in the Triplet State: HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe)


Stimulated from very recent investigation of neutral noble gas compound in the open shell configuration we have explored a new series of noble gas hydrides in the triplet state. The possible existence of noble gas inserted ketenyl cations, HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe), in their triplet electronic state have been predicted by using various ab initio quantum chemical techniques. Density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory (CCSD(T)) based methods have been employed to investigate the structures, energetics, harmonic vibrational frequencies, and charge distribution analysis of these ions. The aforementioned ions are found to be thermodynamically stable with respect to all plausible 2-body and 3-body dissociation channels, except the 2-body dissociation pathway leading to the formation of global minima products (Ng + HCCO+). Nevertheless, each of the predicted HNgCCO+ ions is connected to the global minima products through a transition state with a finite barrier height on the potential energy surface which confirms kinetic stability of the metastable species. The detailed analysis of the optimized structural parameters, energetics and harmonic vibrational frequencies of the predicted species clearly indicates that a strong covalent bond exists between H and Ng atom while a comparatively weak interaction is found between Ng and C atom. Moreover, the charge distribution and atoms-in-molecules (AIM) analysis strongly concur to the above inference and also suggests that the predicted metastable ions should exist essentially in the form of [HNg]+[CCO] complex. The results eventually indicate that these predicted species may be prepared and characterized by suitable experimental technique(s) under cryogenic environment.

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Publication details

The article was received on 04 Jun 2018, accepted on 09 Jul 2018 and first published on 13 Jul 2018

Article type: Paper
DOI: 10.1039/C8CP03516D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Noble Gas Hydrides in the Triplet State: HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe)

    A. Ghosh, A. Gupta, R. Gupta and T. K. Ghanty, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03516D

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