Abstract
C3H52+, formed by electron impact ionization of propane, undergoes metastable decay into C2H2++CH3+. We have monitored this reaction in a magnetic mass spectrometer of reversed geometry that is equipped with two electric sectors (BEE geometry). Three different techniques were applied to identify the fragment ions and determine the kinetic-energy release (KER) of spontaneous Coulomb explosion of C3H52+ in the second and third field free regions of the mass spectrometer. The KER distribution is very narrow, with a width of about 3% [root-mean square standard deviation]. An average KER of 4.58+/-0.15 eV is derived from the distribution. High level ab initio quantum-chemical calculations of the structure and energetics of C3H52+ are reported. The activation barrier of the reverse reaction, CH3++C2H2+ (vinylidene), is computed. The value closely agrees with the experimental average KER, thus indicating that essentially all energy available in the reaction is partitioned into kinetic energy. (C) 2003 American Institute of Physics.
Department
Physics
Publication Date
2-15-2003
Journal Title
Journal of Chemical Physics
Publisher
AMERICAN INSTITUTE OF PHYSICS
Digital Object Identifier (DOI)
10.1063/1.1536978
Document Type
Article
Recommended Citation
The following article appeared in J. Chem. Phys. 118, 3090 (2003); doi: 10.1063/1.1536978 and may be found at http://dx.doi.org/10.1063/1.1536978.
Rights
© 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.