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