The influence of the effective potential on the strong collision limiting low–pressure rate coefficients

✍ Scribed by Carlos J. Cobos

• Publisher: John Wiley and Sons
• Year: 1986
• Tongue: English
• Weight: 659 KB
• Volume: 18
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.550180405

✦ Synopsis

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 originally proposed by Troe, was performed. A comparison between calculations realized with an exactly fitted looseness parameter, a, and with a standard value of Q = 1.0 A-1, indicates that the use of this last value is satisfactorily justified in the evaluation of the strong collision limiting low-pressure rate coefficients. A study in terms of restrictive relationships between the looseness and Morse parameters and ab initio radial potentials (for CH,, CH302, and HO,) 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.