Monte Carlo Classical Trajectory Calculation of the Rates of H- and D-Atom Vibrational Relaxation of HF and DF
- 15 November 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (10) , 4170-4173
- https://doi.org/10.1063/1.1678045
Abstract
Monte Carlo classical trajectory methods have been used to investigate H‐ and D‐atom vibrational relaxation of HF and DF. A semi‐empirical valence‐bond interaction surface was employed for the calculation of three‐dimensional collision trajectories. Both vibration‐rotation and vibration‐translation are found to contribute to the vibration de‐excitation. Multiple‐quantum jumps contribute to the relaxation for initial excitation levels greater than v=1.Keywords
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