naa a22 4500 510734790 CHVBK 20180411083005.0 cr unu---uuuuu 180411e20130901xx s 000 0 eng 10.1007/s12039-013-0497-4 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0497-4 Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo [Elektronische Daten] [ABDOLVAHAB SEIF, R BAGHERZADEH, MOEIN GOODARZI, KHALED AZIZI] Quantum chemical calculations are carried out in order to investigate the heterodimers of NF3 with isoelectronic and isostructure species of N2O and CO2 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 NF3-CO2 and NF3-N2O 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 NF3-N2O and NF3-CO2 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. Graphical Abstract Three and four minima are located on PES of NF3-CO2 and NF3-N2O systems at the MP2/aug-cc-PVDZ level, respectively. The results of single-point energy at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVDZ levels are in good agreement with those of MP2/aug-cc-pVDZ level stating that atmospheric roles of NF3-N2O and NF3-CO2 systems are similar. Indian Academy of Sciences, 2013 Atmosphere nationallicence nitrogen trifluoride nationallicence carbon dioxide nationallicence nitrous oxide nationallicence atom in molecules (AIM) nationallicence SEIF ABDOLVAHAB Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran aut BAGHERZADEH R. Department of Engineering, Aliabad Katoul Branch, Islamic Azad University, Aliabad Katoul, Golestan, Iran aut GOODARZI MOEIN Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran aut AZIZI KHALED Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran aut Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1277-1284 0974-3626 125:5<1277 2013 125 12039 https://doi.org/10.1007/s12039-013-0497-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0497-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- SEIF ABDOLVAHAB Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran aut NATIONALLICENCE 700 1- BAGHERZADEH R. Department of Engineering, Aliabad Katoul Branch, Islamic Azad University, Aliabad Katoul, Golestan, Iran aut NATIONALLICENCE 700 1- GOODARZI MOEIN Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran aut NATIONALLICENCE 700 1- AZIZI KHALED Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1277-1284 0974-3626 125:5<1277 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer