ISSN:
0030-493X
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The distributiosn of relative translational energy released during (i) loss of H2 from metastable CH3CH3+· ions, (ii) loss of HD from metastable CH3CD3+· ions and (iii) loss of D2 from metastable CD3CD3+· ions were measured. The relevant parts of the potential energy surface of the reaction C2H6+· → C2H4+· + H2 (including isotopic variants) were investigated using various theoretical methods (high-level ab initio quantum chemistry, RRKM calculations, dynamic reaction trajectory calculations). A consistent reaction model is presented which reproduces available experimental data. Quantum mechanical barrier tunnelling is found to be important, leading to an activation energy (on the microsecond time-scale) which is approximately 0.1 eV below the critical energy.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/oms.1210281043
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