Ashley Myers

Honors in Chemistry

Majors: Chemistry

Supervisor: Michael Messina, Chemistry and Biochemistry

Tunneling Dynamics in a Double-Well Model of an H Transfer Reaction

In this work we studied the reaction dynamics of a H atom transfer reaction in a double-well potential. In particular, we were interested in determining a way for experimentalists to assign a rate constant for tunneling alone by only analyzing their observable data. This was accomplished by using a very specific decomposition of the initial H atom wavefunction into its above and below the barrier components. We showed that the individual rate constants for above the barrier and below the barrier product production can be extrapolated from a biexponential fit of the total reactant probability density. We found this to be true for H atom transfer reactions with the initial wavefunctions prepared in symmetric and asymmetric potentials.