title: Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions.
abstract: Collisions between potassium ions and neutral i-C3H7Br and i-C3H7OH, all in their electronic ground state, have been studied in the 0.10-10.00 eV center of mass (CM) collision energy range, using the radiofrequency-guided ion beam technique. In K(+) + i-C3H7Br collisions KHBr(+) formation was observed and quantified, while the analogous KH2O(+) formation in K(+) + i-C3H7OH was hardly detected. Moreover, formation of the ion-molecule adducts and their decomposition leading to C3H7(+) and either KBr or KOH, respectively, have been observed. For all these processes, absolute cross-sections were measured as a function of the CM collision energy. Ab initio structure calculations at the MP2 level have given information about the potential energy surfaces (PESs) involved. In these, different stationary points have been characterized using the reaction coordinate method, their connectivity being ensured by using the intrinsic-reaction-coordinate method. From the measured excitation function for KHBr(+) formation the corresponding thermal rate constant at 303 K has been calculated. The topology of the calculated PESs allows an interpretation of the main features of the reaction dynamics of both systems, and in particular evidence the important role played by the potential energy wells in controlling the reactivity for the different reaction channels.
authors.affiliation: Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
authors.forename: E
authors.initials: E
authors.lastname: López
authors.affiliation: Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
authors.forename: J M
authors.initials: JM
authors.lastname: Lucas
authors.affiliation: Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
authors.forename: J
authors.initials: J
authors.lastname: de Andrés
authors.affiliation: Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Albertí
authors.affiliation: Departament de Química Orgànica, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
authors.forename: J M
authors.initials: JM
authors.lastname: Bofill
authors.affiliation: Dipartimento di Fisica, Università degli Studi di Trento, 38123 Povo-Trento, Italy.
authors.forename: D
authors.initials: D
authors.lastname: Bassi
authors.affiliation: Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
authors.forename: A
authors.initials: A
authors.lastname: Aguilar