Rate estimates for collisions of ionic clusters with neutral reactant molecules

Dissociation of N2O promoted by Rh6 clusters. A ZORA/DFT/PBE study

“…[42] These findings suggest that Rh 6 moieties could be the basic units in catalytic processes leading to N 2 O dissociation by surfaces, clusters, or any system containing rhodium. This is supported by the fact that different isomers of Rh 6 , of different multiplicities, are able to reduce the nitrous oxide.…”

Reduction of Acetonitrile by Hydrated Magnesium Cations Mg+(H2O)n (n≈20–60) in the Gas Phase

“…Collision rates were calculated with the average dipole orientation (ADO) [34] and hard-sphere average dipole orientation (HSA) [35] models for a cluster size of n = 30, by using literature values for the dipole moment, polarizability, [36] and viscosity [37] of gaseous acetonitrile.…”

Generation of free hydrogen atoms in thermal reaction of ethane with AuNbO 3 + cluster cations

“…The theoretical collision rate constant, defined by k collision = 2 (e 2˛/ ) 1/2 , in which e is the charge of the cluster ion, ˛ is the electric polarizability of the reactant molecule, and is the reduced mass [47] could be calculated to be 9.2 × 10 −10 cm −3 molecule −1 s −1 for AuNbO 3 + + C 2 H 6 , which is slightly smaller than the lower limit of the experimental rate constant (1.9 ± 0.9) × 10 −9 cm 3 molecule −1 s −1 . This implies that the detailed information on cluster geometry and the interaction potential with the neutral molecule may be important in the theoretical collision-rate calculations [48]. The branching ratios of reactions channels (1)-(6) for the reactions of AuNbO 3 + with C 2 H 6 , CH 3 CD 3 , and C 2 D 6 molecules are shown in Table 1.…”