Diatomic v 2.1 - Quantum Mechanics
In the Quantum
Mechanics window, Diatomic can
Diatomic treats translation for a molecule confined to an adjustable-sized one- or two-dimensional "box." It treats rotation using the rigid rotor model and displays rotational wave functions using three-dimensional color maps. For vibration, Diatomic solves the SchrÃ¶dinger equation analytically for Morse or harmonic potential energies and numerically for another other vibrational potential.
The screen image below shows the real part of the rotational wave function for a diatomic molecule with rotational quantum numbers J = 7 and Jz = 4. The red areas show angles where the wave function has positive values while the blue areas represent negative values.