Quantum QRRK theory

Rice, Ramsperger, and Kassel [206,333,334] developed further refinements in the theory of unimolecular reactions in what is known as RRK theory. Kassel extended the model to account for quantum effects [207] this treatment is known as QRRK theory. [Pg.424]

Multifrequency Quantum Rice-Ramsperger-Kassel (QRRK) is a method used to predict temperature and pressure-dependent rate coefficients for complex bimolecular chemical activation and unimolecular dissociation reactions. Both the forward and reverse paths are included for adducts, but product formation is not reversible in the analysis. A three-frequency version of QRRK theory is developed coupled with a Master Equation model to account for collisional deactivation (fall-off). The QRRK/Master Equation analysis is described thoroughly by Chang et al. [62, 63]. [Pg.21]

In chapter 2, computational methods used for the determination of thermodynamic data of the compound, and the kinetic calculations performed in this work are presented. We give a brief review of the computational methods ab initio, and Density Functional Theory, Statistical Mechanics methods. Group Additivity method, and multifrequency Quantum Rice-Ramsperger-Kassel (QRRK). [Pg.4]

High Pressure limit kinetic parameters are obtained from canonical Transition State Theory calculations. Multifrequency Quantum Rice-Ramsperger-Kassel (QRRK) analysis is used to calculate k(E) data and master equation analysis is applied to evaluate fall-off in this chemically activated reaction system. [Pg.85]