ISSN:
0538-8066
Schlagwort(e):
Chemistry
;
Physical Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The influence of the effective potential energy curves on the calculation of the strong collision limiting low-pressure rate coefficients of thermal dissociation-recombination reactions was analyzed in terms of the factorized formalism of Troe. An analysis of 26 reactions employing a Morse potential coupled with a quasitriatomic molecular model and an explicit account of the adiabatic zero-point barriers, as originallyproposed by Troe, was performed. A comparison between calculations realizedwith an exactly fitted looseness parameter, α, and with a standard value of α = 1.0 Å-1, indicates that the use of this last value is satisfactorily justified in the evaluation of thestrong collision limiting low-pressure rate coefficients. A study interms of restrictive relationships between the looseness and Morse parameters and ab initio, radial potentials (for CH4, CH3O2, and HO2) was also realized. The uncertainties in the evaluation of termolecular rate coefficients due to the lack of a complete knowledge of the long-range potentials are also briefly discussed.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/kin.550180405
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