Theoretical Study of RgNO (Rg=He, Ne, Ar and Kr) Complexes

Abstract

RgNO (Rg=He, Ne, Ar and Kr) complexes were studied using ab initio calculations. The neutral RgNO complex geometry and vibrational frequencies were calculated with the cc-pVDZ basis set at the CCSD(T) level of theory. The calculations show that the geometry of the RgNO complexes is a skewed T-shape with the Rg atom on the oxygen side of the NO molecule, and that the RgNO bond angle increases with mass. The dissociation energies (DE) and ionization energies (IE) of the neutral RgNO complexes, and the dissociation energies of RgNO+ ionic complexes were calculated using Gaussian-2 (G2) methods and a high accuracy energy model. The ionization energies of the neutral RgNO complexes range from 9.265 eV for HeNO to 9.132 eV for KrNO and the dissociation energies of RgNO+ range from 0.017 eV for HeNO+ to 0.156 eV for KrNO+, in line with the expectation based on the increasing polarizability of the Rg atom.