@article { author = {Solimannejad, Mohammad and Mohammadian, Fatemeh and Esrafili, Mehdi}, title = {Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)}, journal = {Physical Chemistry Research}, volume = {4}, number = {1}, pages = {109-117}, year = {2016}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2016.12464}, abstract = {      In this study, the interaction between NO2+ cation and Hen (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.}, keywords = {Microsolvation,NO2+,He,Ab initio,EDA,Blue shift}, url = {https://www.physchemres.org/article_12464.html}, eprint = {https://www.physchemres.org/article_12464_969efca1d1cea743251ae28a79dfc814.pdf} }