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Title
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Insight into the intermolecular interactions in the NF3–HSO system: a computational study
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Type
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JournalPaper
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Keywords
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NF3; HSO; AIM; binding energies
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Abstract
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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.
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Researchers
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(Fifth Researcher), Mehdi D. Esrafili (Fourth Researcher), Ladan Edjlali (Third Researcher), Akram Hosseinian (Second Researcher), (First Researcher)
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