مشخصات پژوهش

عنوان	Insight into the intermolecular interactions in the NF3–HSO system: a computational study
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	NF3; HSO; AIM; binding energies
چکیده	Quantum calculations were carried out in order to investigate the heterodimers of NF3 with the HSO molecule in the gas phase at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ com- putational levels. Ten minima were located on the potential energy surface (PES) of the NF3–HSO system. Binding energies corrected with basis set superposition error are in the range 3.15–7.85 kJ/mol. The atom in molecules theory was applied to analyze the nature of intermolecular interactions.
پژوهشگران	ستار ارشدی (نفر پنجم)، مهدی اسرافیلی دیزجی (نفر چهارم)، لادن اجلاسی (نفر سوم)، اکرم حسینیان (نفر دوم)، اسماعیل وصالی (نفر اول)