Theoretical investigation of rare gas hydride cations: HRgN2+ (Rg=He, Ar, Kr, and Xe)

The Journal of Chemical Physics
T Jayasekharan, Tapan K Ghanty

Abstract

Rare gas containing protonated nitrogen cations, HRgN(2)(+) (Rg=He, Ar, Kr, and Xe), have been predicted using quantum computational methods. HRgN(2)(+) ions exhibit linear structure (C(∞v) symmetry) at the minima and show planar structure (C(s) symmetry) at the transition state. The stability is determined by computing the energy differences between the predicted ions and its various unimolecular dissociation products. Analysis of energy diagram indicates that HXeN(2)(+) is thermodynamically stable with respect to dissociated products while HHeN(2)(+), HArN(2)(+), and HKrN(2)(+) ions are metastable with small barrier heights. Moreover, the computed intrinsic reaction coordinate analysis also confirms that the minima and the 2-body global dissociation products are connected through transition states for the metastable ions. The coupled-cluster theory computed dissociation energies corresponding to the 2-body dissociation (HN(2)(+) + Rg) is -288.4, -98.3, -21.5, and 41.4 kJ mol(-1) for HHeN(2)(+), HArN(2)(+), HKrN(2)(+), and HXeN(2)(+) ions, respectively. The dissociation energies are positive for all the other channels implying that the predicted ions are stable with respect to other 2- and 3-body dissociation channels. Atoms-i...Continue Reading

References

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Dec 28, 2006·The Journal of Chemical Physics·T Jayasekharan, T K Ghanty
Sep 25, 2007·The Journal of Chemical Physics·T Jayasekharan, Tapan K Ghanty
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Citations

Sep 17, 2013·The Journal of Physical Chemistry. a·Abhishek SirohiwalTapan K Ghanty
Dec 4, 2013·The Journal of Physical Chemistry. a·Debashree MannaTapan K Ghanty
May 24, 2013·The Journal of Chemical Physics·Ayan GhoshTapan K Ghanty
Apr 22, 2015·Chemistry : a European Journal·Debashree MannaTapan K Ghanty
Apr 5, 2013·Journal of Computational Chemistry·Aggelos AvramopoulosManthos G Papadopoulos
Oct 27, 2015·The Journal of Physical Chemistry. a·Pooja SekharTapan K Ghanty
Apr 16, 2016·Physical Chemistry Chemical Physics : PCCP·Ayan GhoshTapan K Ghanty
May 1, 2015·The Journal of Physical Chemistry. a·Ayan GhoshTapan K Ghanty
Apr 17, 2015·The Journal of Chemical Physics·Kunqi Gao, Li Sheng
Jun 25, 2014·The Journal of Physical Chemistry. a·Ayan GhoshTapan K Ghanty
Jun 16, 2016·Physical Chemistry Chemical Physics : PCCP·Wei ChenQiang Wang
Jul 9, 2020·Frontiers in Chemistry·Felice Grandinetti

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