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Insight into the intermolecular interactions in the NF3–HSO system: a computational study |
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| Authors: | Esmail Vessally Akram Hosseinian Mehdi D Esrafili Sattar Arshadi |
| Affiliation: | 1. Department of Chemistry, Payame Noor University, Tehran, Iran;2. Department of Engineering Science, College of Engineering, University of Tehran, Tehran, Iran;3. Department of Chemistry, University of Maragheh, Maragheh, Iran |
| Abstract: | 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 computational 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. |
| Keywords: | NF3 HSO AIM binding energies |