مشخصات پژوهش

عنوان	Microsolvation of CH+ in helium: An ab initio study
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
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	مهدی اسرافیلی دیزجی (نفر سوم)، بهنیا سادات میرحسینی (نفر دوم)، محمد سلیمان نژاد (نفر اول)