N–O versus N–N bond activation in reaction of N2O with carbon cluster ions: Experimental and ab initio studies of the effects of geometric and electronic structure

Abstract

Articles you may be interested inAb initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

Experimental and Theoretical Studies of Laser-Generated Sulfur Polycarbon Hydride Ions: Collision-Induced Dissociation and ab Initio Calculations

“…Similar results have been found in C n N + . For the cluster ions with the same clustering carbon atoms, the total energy of HC n S ± is lower than that of its isomer, HSC n + .…”

“…3 A′′: HSC n + (n ) even number) and HSC n -(n ) odd number) Similar results have been found in C n N + . 17 For the cluster ions with the same clustering carbon atoms, the total energy of HC n S ( is lower than that of its isomer, HSC n + . The calculated energy different between adjacent clusters (∆E), average binding energies (E b ), binding energy of the carbon atom (E c ), vertical ionization potential (VIP), and vertical electronic affinity (VEA) are also listed in Tables 3 and 4.…”

“…Connectivity of HC n S ± . As mentioned above, even though carbon clusters larger than 6 in size, especially with even size, may take plane-cyclic configuration, all carbon clusters with a heretoatom, C n N, C n N - , , C n O, − C n P - , et al ., have a linear configuration with size up to 11. However, there are two heteroatoms in sulfur polycarbon hydride ions.…”

“…Connectivity of HC n S ( . As mentioned above, even though carbon clusters larger than 6 in size, especially with even size, may take plane-cyclic configuration, all carbon clusters with a heretoatom, C n N, 17 C n N -, 18,24 C n O, [25][26][27][28]…”

DETERMINATION OF IONIZATION ENERGIES OF CnN (n= 4-12): VACUUM ULTRAVIOLET PHOTOIONIZATION EXPERIMENTS AND THEORETICAL CALCULATIONS

“…Thus the combination of B3LYP/cc-pVTZ optimized geometries and CCSD(T)/cc-pVTZ energies for the present calculations of 218 C n N (n=1-14) species is valid in terms of chemical accuracy and computer efficiency. Among these 218 species, 15 linear and 12 cyclic species have been investigated in previous theoretical works (Belbruno, et al 2001;Botschwina 1996;Botschwina et al 1997;Chuchev, et al 2002;Ding et al 2001;Green 1980;Maclean, et al 2007;Mebel, et al 2002;Pauzat et al 1991;Resat et al 1994;Wang et al 2009) in which the geometries were obtained almost exclusively by DFT since 2001, with an exception of the relatively small C 3 N + computed by CASSCF. Furthermore, C 4 H 2 and C 6 H 2 are used as test cases where the calculated IEs, 10.06 eV and 9.42 eV, respectively, are of good agreement to the experimental values of 10.17 eV and 9.50 eV, respectively (Bieri et al 1977).…”