عنوان Microsolvation of CH+ in helium: An ab initio study عنوان مجله JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY نوع پژوهش مقاله چاپ شده کلیدواژهها Microsolvation; CH + ; He; ab initio; EDA. چکیده 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. پژوهشگران محمدسلیمان نژاد (نفر اول)، بهنیا ساداتمیرحسینی (نفر دوم)، مهدیاسرافیلی دیزجی (نفر سوم)