TABLES OF MOLECULAR PARAMETERS

This appendix gives a brief description of the computer programs used to estimate thermodynamic, kinetic and molecular transport data, computer programs for the generation, analysis and reduction of reaction mechanisms and computer programs for the simulation of laboratory reactors. 

Most of the computer programs listed can be connected to the CHEMKIN computer program. 

The BAC-MP4 method allows the enthalpy of formation of a chemical species to be estimated. The calculation of electronic structures (geometry and vibration frequencies) can be carried out using the GAUSSIAN 94 computer program. The corrections are carried out using the Mdller-Plasset (MP) theory of perturbations and the Bond Additivity Corrections are also carried out using the same theory. 

Information MELIUS C.F., Division 8357, Sandia National Laboratories, Livermore, California 94551-0969. 

This computer program carries out the reduction of detailed mechanisms using the Quasi- Stationary-State Approximation (QSSA). When the negligible species have been eliminated and the quasi-stationary species identified, the algorithm looks for a set of independent reactions allowing the quasi-stationary concentrations to be calculated by applying the QSSA. Lumped reactions are obtained by a linear combination of elementary reactions of the detailed mechanism. 

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