Current studies of conjugated dyes in the undergraduate physical chemistry laboratory employ the nonrelativistic particle in a box as the model for calculating electronic energies. We will compare the results of experiment with the current model, and with a model based on the relativistic particle in a box. While the later is often thought to apply only to heavier atoms in chemistry, its has been employed to accurately model systems with lighter atomic masses such as the SCF MO calculations for water.

Using the relativistic particle in a box to model conjugated dyes

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.