Microsolvation of CH+ in helium: An ab initio study
عنوان مقاله: Microsolvation of CH+ in helium: An ab initio study
شناسه ملی مقاله: TCPCO03_182
منتشر شده در سومین همایش ملی تکنولوژی های نوین در شیمی،پتروشیمی و نانو ایران در سال 1395
شناسه ملی مقاله: TCPCO03_182
منتشر شده در سومین همایش ملی تکنولوژی های نوین در شیمی،پتروشیمی و نانو ایران در سال 1395
مشخصات نویسندگان مقاله:
M Solimannejad - Department of Chemistry, Faculty of Science, Arak University Arak, Iran
B. S Mirhosseini - Department of Chemistry, Faculty of Science, Arak University Arak, Iran
خلاصه مقاله:
M Solimannejad - Department of Chemistry, Faculty of Science, Arak University Arak, Iran
B. S Mirhosseini - Department of Chemistry, Faculty of Science, Arak University Arak, Iran
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
کلمات کلیدی: Microsolvation; CH+; He; ab-initio; EDA
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/491014/