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Experimental determination of the energy distribution of activated molecules. Extensive test of hard‐collision approximations
Author(s) -
Becerra R.,
Figuera J. M.,
Martín M.,
Rodríguez J. C.
Publication year - 1984
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550160414
Subject(s) - energy (signal processing) , collision , gaussian , statistical physics , chemistry , distribution (mathematics) , distribution function , decomposition , function (biology) , experimental data , energy distribution , mathematics , computational chemistry , statistics , thermodynamics , atomic physics , physics , mathematical analysis , computer science , computer security , organic chemistry , evolutionary biology , biology
The approximations developed to determine the energy distribution function of molecules activated above energy decomposition threshold, from experimental data, have been tested. The approach involved the theoretical (RRKM) calculations of “pseudoexperimental” data for a variety of activated energy distributions. (Single or double Gaussian representations were used in all cases.) Subsequently the algorithms mentioned were applied in order to recuperate the original (i.e., input) energy distributions from these pseudoexperimental data. The results obtained provide strong evidence in favor of the validity of the algorithms and illustrate the necessary requirements for their applications. A trend toward lower accuracy as the energy distributions move to higher energies has been observed. Evidence of the influence of the distribution width is also reported. The origins of the approximation errors have been studied, and ways for further improvement are suggested.