Noble Gas Inserted Protonated Silicon Monoxide Cations: HNgOSi(+) (Ng = He, Ne, Ar, Kr, and Xe).
The existence of noble gas containing protonated silicon monoxide complexes have been predicted theoretically through ab initio quantum chemical methods. The predicted HNgOSi(+) ions are obtained by insertion of a noble gas atom (Ng = He, Ne, Ar, Kr, and Xe) between the H and O atoms in SiOH(+) ion. The structural parameters, energetics, harmonic vibrational frequencies, and charge distributions have been analyzed by optimizing the minima and the transition state structures using second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and coupled-cluster theory (CCSD(T)) based techniques. The predicted HNgOSi(+) ions are found to be stable with respect to all possible 2-body and 3-body dissociation channels, except the dissociation path leading to the respective global minimum products. However, these ions are found to be kinetically stable with respect to the global minimum dissociation process as revealed from the finite barrier heights, which in turn can prevent the transformation of these metastable species to the global minimum products. Furthermore, the computed bond lengths, vibrational frequencies, and force constant values suggest that a strong covalent bond exists between the H and Ng atoms in HNgOSi(+) ions while the Ng and O atoms share a strong van der Waals kind of interaction. Charge distributions and bonding analysis indicate that HNgOSi(+) ions can be best represented as strong complexes between the [HNg](+) ions and OSi molecule. All the computational results suggest that the predicted species, HNgOSi(+), may be prepared and characterized by suitable experimental technique at cryogenic temperature.
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre , Mumbai 400 085, India.
Pooja
P
Sekhar
Laser and Plasma Technology Division, Beam Technology Development Group, Bhabha Atomic Research Centre , Mumbai 400 085, India.
Ayan
A
Ghosh
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre , Mumbai 400 085, India.
Tapan K
TK
Ghanty