Studies in molecular collision dynamics: Tunneling in chemical reactions and vibrational energy transfer in hydrogen fluoride systems
Abstract
Tunneling in molecular collisions and in vibrational energy transfer were studied. Both classical and semiclassical methods were used and compared with quantum mechanical results. The path corresponding to the line of inner turning points of the vibrational coordinate was proposed as the tunneling path. It is shown to be much nearer the dynamical path, i.e., it numerically satisfies Hamilton's principle of least action. The vibrational energy transfer in hydrogen fluoride-hydrogen fluoride systems is discussed. A moment method, together with quasiclassical trajectories, was used to relate the moments of the change in vibrational states to probabilities and rate constants.
- Publication:
-
Ph.D. Thesis
- Pub Date:
- March 1979
- Bibcode:
- 1979PhDT........59C
- Keywords:
-
- Electron Tunneling;
- Energy Transfer;
- Hydrofluoric Acid;
- Molecular Collisions;
- Electron Trajectories;
- Least Squares Method;
- Molecular Relaxation;
- Quantum Mechanics;
- Atomic and Molecular Physics