microsolvation of no2+ in helium: an ab initio study on no2+-hen clusters (n ≤ 7)
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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.
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Journal title:
physical chemistry researchPublisher: iranian chemical society
ISSN 2322-5521
volume 4
issue 1 2016
Keywords
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