Investigation of interaction of the nitrogen deuterium molecule with the hydrogen atom
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Abstract (EN)
In this study, dynamics of depletion reaction and of the exchange one have been calculated using the real wavepacket method and flux analysis on the barrierless potential energy surface and indicated Centrifugal Sudden (CS), Coriolis Coupling (CC) reaction probabilities, cross section, and rate constant. The importance of including the CC quantum scattering calculations has been revealed by the comparison between the CC and the CS approximation calculations. Finally, calculated thermal rate constant have been compared with previous trajectory surface hopping method (TSH) and experimental results. The results showed that the CC thermal rate constant is in good agreement with the previous results.
Author
Seda Sürücü
How to Cite
Seda Sürücü (Master Thesis). Investigation of interaction of the nitrogen deuterium molecule with the hydrogen atom, 2011, Fırat University.
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