This project focused on determining vibrational eigenfunctions for HO2, which is an important intermediate in ozone destruction, photochemical air pollution, and O2 formation in interstellar clouds.
In these calculations the choice of the coordinate system is very important.
The example of the Hamiltonian shown here takes into account the coordinates, interactions and momenta of the particles involved in the system.
Using Jacobi coordinates, the potential energy of HO2 was calculated as the angle and distance of H relative to the O2 was varied.
Graphs like this help us understand fundamental energy flow in molecules, and can be used as the basis to predict energies associated with molecular vibration and rotation.
In a sense, we attempt to apply fundamental theory of the interaction of particles to understand the nature of how molecules behave.
