We use an algebraic method to model the molecular collision dynamics of a collinear triatomic system. Beginning with a forced oscillator, we develop a mathematical framework upon which inelastic and reactive collisions are modeled. The model is considered algebraic because it takes advantage of the properties of a Lie algebra in the derivation of a time-evolution operator. The time-evolution operator is shown to generate both phase-space and quantum dynamics of a forced oscillator simultaneously. The model is considered semi-classical because only the molecule's internal degrees-of-freedom are quantized. The relative translation between the colliding atom and molecule in an exchange reaction (AB+C ->A+BC) contains no bound states and any possible tunneling is neglected so the relative translation is treated classically. The purpose of this dissertation is to develop a working model for the quantum dynamics of a collinear reactive collision. After a reliable model is developed we apply statistical mechanics principles by averaging collisions with molecules in a thermal bath. The initial Boltzmann distribution is of the oscillator energies. The relative velocities of the colliding particles is considered a thermal average. Results are shown of quantum transition probabilities around the transition state that are highly dynamic due to the coupling between the translational and transverse coordinate.
College and Department
Physical and Mathematical Sciences; Physics and Astronomy
BYU ScholarsArchive Citation
Wendler, Tim Glenn, "Algebraic Semi-Classical Model for Reaction Dynamics" (2014). Theses and Dissertations. 5755.
algebraic, reaction, dynamics, quantum, anharmonic, triatomic, collinear