Reaction Rates

Uwe Manthe
Fakultät für Physik
Universität Freiburg

1. General theory

1.1. State-selected and cumulative quantities for the description of reactions

1.2. Calculation of reaction rates with  flux-correlation functions

1.3. Transition state theory and short-time approximations for flux-correlation functions

 

2. Quantum mechanical calculations

2.1. Wave packet propagation for the evaluation of flux-correlation functions

2.2. Efficient representation of thermal and microcanonical ensembles: reaction-probability operator and thermal-flux operator

2.3. Applications (for vanishing total angular momentum)

2.4. Overall rotation

 

3. Treatment of larger systems

3.1. The MCTDH-method

3.2. Calculation of flux-correlation functions using MCTDH

3.3. Applications: H+H₂®H₂+H, Cl+H₂®H+HCl, H₂(D₂)+OH®H+H₂O

3.4. Statistical techniques for the description of thermal ensembles: approximation-free inclusion of overall rotation

3.5. Application: O+HCl®OH+Cl