شماره ركورد كنفرانس :
3961
عنوان مقاله :
Microsolvation of CH+ in helium: An ab initio study
پديدآورندگان :
Solimannejad M Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran , Mirhosseini B. S Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran
كليدواژه :
Microsolvation , CH+ , He , ab , initio , EDA.
عنوان كنفرانس :
سومين همايش ملي تكنولوژي هاي نوين در شيمي، پتروشيمي و نانو ايران
چكيده فارسي :
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 (∆ν) 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.
