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Title: Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions
Author: López Marne, Estefanía
Lucas Alcorta, José María
Andrés Llopis, Jaime de
Albertí i Wirsing, Margarida
Bofill i Villà, Josep M.
Bassi, Davide
Aguilar Navarro, Antonio
Keywords: Química física
Col·lisions (Física)
Reaccions químiques
Estructura electrònica
Physical and theoretical chemistry
Collisions (Physics)
Chemical reactions
Electronic structure
Issue Date: 24-Oct-2014
Publisher: American Institute of Physics
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 crosssections 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.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2014, vol. 141, num. 6, p. 164310
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)

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