Computational Prediction of Kinetic Rate Constants
Final technical rept. 15 Aug 2005-14 May 2006
ACES QC LC GAINESVILLE FL
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This is the Final Technical Report Final Phase I Summary Report for the STTR on topic AF05-T010 entitled Computational Prediction of Kinetic Rate Constants. In Phase I it has been shown that the combination of electronic structure offered by the ACES program system and the user-friendly interface of HyperChem can be combined together to provide the data required from quantum chemistry to provide thermal rate constants for molecules. The actual rate constant evaluation is accomplished in the new module, ACESRATE, using transition state theory, variational transition state theory, and RRKM. All of these methods were coded into ACESRATE in Phase I. The primary objective of the project was the design and testing of the interface that makes such calculations easy for non-expert users.
- Physical Chemistry
- Numerical Mathematics