Affiliation:
1. Department of Chemistry and Biochemistry, University of North Carolina at Wilmington , Wilmington, North Carolina 28403
Abstract
We offer two Excel modules that students can use to view the real-time spatial evolution of a diatomic molecule's nuclei when two different potential energy curves governing the nucleus motion spatially cross one another or are coupled by a light field. Module 1 comprises three spreadsheets that can be used to view non-adiabatic nuclear dynamics on two crossing nuclear potential energy curves. These curves cross because there is a value of the spatial coordinate where the two curves have the same energy, which results in a non-zero probability of the probability density crossing from one potential curve to the other. Students can view non-adiabatic nuclear dynamics involving two unbounded nuclear potential curves, pre-dissociation with a bound “ionic state” to an unbound covalent state, and quantum tunneling dynamics between two bounded potential curves. Module 2 comprises two spreadsheets that can be used to view the dynamics of the photo-excitation process, i.e., where the absorption of light leads to transitions between two nuclear potentials. Students can model the light-induced transitions between nuclear potentials when the light is provided by both a continuous wave laser and a pulsed laser. These modules are included as the supplementary material and can be run on any computer that supports Excel.
Publisher
American Association of Physics Teachers (AAPT)
Subject
General Physics and Astronomy