Ion–molecule reactions in the HBr⁺ + HCl (DCl) system: a combined experimental and theoretical study

Abstract

Reactions in the system HBr+ + HCl (DCl) were investigated inside a guided ion-beam apparatus under single-collision conditions. In the HBr+ + HCl system are the proton transfer (PTHCl) and...

Ion molecule reactions in the HBr+ + CH4 system: a combined experimental and theoretical study

“…Overall, the dynamics of the PT and HA reactants are in accordance with what have been reported in similar ion-molecule bimolecular collisions, e.g., HBr + + HCl and HCl + + HCl. 24,26 CT and BT are two minor reaction pathways observed in this reaction (Fig. 9).…”

“…27 Here, the apparatus was improved by implementing a second linear octopole stage to inhibit undesired side reactions. 26 The setup is shown in Fig. 1.…”

“…Here, k 0 tot is the pseudo-first order rate constant of the total reaction, fa product is the fractional abundance of the respective product and [CH 4 ] is the particle density of the neutral. Further details have been elaborated in the supplement by Plamper et al 26 Rate constants can either be transformed into cross sections employing eqn (2) assuming the velocity of the neutral target is negligible compared to that of the ion under the conditions chosen, or directly via the approach described by Armentrout. 32 Here, the fact that the neutral target molecules are not at rest but exhibit an isotropic velocity distribution in laboratory space does not affect the value of the center of mass collision energy but its distribution.…”

“…Alternative models for describing cross sections for endothermic reactions have been elaborated in the literature. 18,19,40,43,45,47 Potential energy profile calculation Although there have been studies on ion-molecule reaction involving HBr + , 26,[48][49][50][51] a detailed potential energy profile of the CH 4 + HBr + reaction has not been reported. The relativistic effects experienced by the core electrons of Br could be accounted for by an appropriate basis set with an effective core potential (ECP), 52 which replaces the explicit treatment of these electrons.…”

“…25 The authors groups also recently reported a combined experimental and theoretical study of the cross reaction system HBr + + HCl. 26 In the current work the study of rotational effects is extended to the system HBr + + CH 4 . Here, four reaction channels are accessible, these are namely:…”