Title of article :
Microsolvation of NO2 + in Helium: An Ab Initio Study on NO2 +-Hen Clusters (n ≤ 7)
Author/Authors :
solimannejad, m Department of Chemistry - Faculty of Science - Arak University , mohammadian, f Department of Chemistry - Faculty of Science - Arak University , esrafili, m.d Laboratory of Theoretical Chemistry - Department of Chemistry - University of Maragheh
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
Journal title :
Physical Chemistry Research
