Microsolvation of CH+ in helium: An ab initio study

In the present study, microsolvation and interaction of the CH+ cation with Hen=1-8 clusters are investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ levels. Stabilization energy of the studied complexes including BSSE and ZPE corrections are in the range of 1.8 and 11.6 kJ/mol. A good linear correlation is found between the stabilization energy and stretching frequency shift (Δν) in the studied complexes. According to energy decomposition analysis, it is found that polarization effects are the major source of the attraction in these complexes

Keywords:

Microsolvation , CH+ , He , ab-initio , EDA