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

Solimannejad, Mohammad; Mohammadian, Fatemeh; Esrafili, Mehdi D

doi:10.22036/pcr.2016.12464

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

Document Type : Regular Article

Authors

Mohammad Solimannejad ¹

Fatemeh Mohammadian ²

Mehdi D Esrafili ³

¹ Arak University

² Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran

³ Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh 5513864596, Iran

https://doi.org/10.22036/pcr.2016.12464

Abstract

In this study, the interaction between NO₂⁺ cation and He_n (n = 1-7) clusters is investigated by means of ab initio 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.

Graphical Abstract