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Title
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Microsolvation of CH+ in helium: An ab initio study
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Type
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JournalPaper
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Keywords
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Microsolvation; CH + ; He; ab initio; EDA.
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Abstract
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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 levels. Stabilization energy of studied complexes including BSSE and ZPE corrections at MP2/aug-cc-pVTZ computational level are in the range of 1.5–7.6 kJ/mol. There is a good linear correlation between the stabilization energy and blue shift of symmetric and asymmetric stretching frequencies of NO2+ in the studied complexes. Energy decomposition analysis 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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Researchers
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Mehdi D. Esrafili (Third Researcher), Behnia Sadat Mirhoseini (Second Researcher), (First Researcher)
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