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- Title
Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo.
- Authors
SEIF, ABDOLVAHAB; BAGHERZADEH, R; GOODARZI, MOEIN; AZIZI, KHALED
- Abstract
Quantum chemical calculations are carried out in order to investigate the heterodimers of NF with isoelectronic and isostructure species of NO and CO in gas phase within the MP2 (Møller-Plesset perturbation) and CCSD(T) levels. Three and four minima are located on the potential energy surfaces of NF-CO and NF-NO systems at the MP2/aug-cc-PVDZ level, respectively. Single-point energy calculations at the MP2/aug-cc-PVTZ and CCSD(T)/aug-cc-PVDZ levels confirm results obtained at the MP2/aug-cc-PVDZ level show that atmospheric roles of NF-NO and NF-CO systems are similar. The atom in molecules theory was applied to analyse the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to obtain charge transfer quota among heterodimers. [Figure not available: see fulltext.]
- Subjects
AB initio quantum chemistry methods; COMPLEX compounds; NITROGEN trifluoride; NITROUS oxide; CARBON dioxide; QUANTUM chemistry; POTENTIAL energy surfaces
- Publication
Journal of Chemical Sciences, 2013, Vol 125, Issue 5, p1277
- ISSN
0974-3626
- Publication type
Article
- DOI
10.1007/s12039-013-0497-4