The application to chemical reactions of the Coriolis coupling and Renner Teller theories: Example of interaction of nitrogen deuterium molecules with deuterium atom

In this thesis, Born- Oppenheimer (BO) and Renner- Teller (RT) time dependent quantum dynamics studies of the reaction have been investigated, considering both ND2 coupled electronic states, and , and Coriolis interactions. Initial- state- reaction probabilities, cross sections and rate constants through the real wave packet and flux method have been obtained, taking into account the depletion-A , depletion –X , Exchange , Quenching + Exchange reactions channels. The importance of RT-CC scattering calculations has been revealed by the comparision between the RT-CC and the BO-CC results. Finally, calculated thermal rate constants have been compared with previous trajectory surface hopping method (TSH) and experimental results.