Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)

Abstract

In this study, the interaction between NO₂⁺ cation and He_n (n = 1-7) clusters is investigated by means of <em>ab initio</em> calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO₂⁺ interacts with five and two He atoms, respectively. Stabilization energies of the studied complexes including basis set superposition errors (BSSE) and zero-point energy (ZPE) corrections at MP2/aug-cc-pVTZ level are in the range of 1.5-7.6 kJ mol^-1. Energy decomposition analysis (EDA) shows that polarization effects are the main source of the attraction energy in these complexes. The second most important attraction term is dispersion energy.