Student Author(s)

Joshua Kammeraad

Faculty Mentor(s)

Dr. William Polik

Document Type


Event Date



Polyad is a computer program that constructs sets of strongly interacting vibrational states from resonant interactions. It utilizes the multi-resonant Hamiltonian model which accounts for resonances directly and handles weaker interactions using second order perturbation theory. The model is defined at runtime and includes harmonic, anharmonic, and resonance constants. Polyad connects theory to experiment by predicting energy levels within a user-defined energy range from spectroscopic constants, fitting spectroscopic constants to a set of spectroscopic data, and assessing agreement between a computed model and a spectrum. Results are provided for vibrational levels of water with up to 15,000 cm-1 of energy.


This research was supported by the Chemistry Department Undergraduate Research Fund and National Science Foundation grant CHE-1039925.