Diatomic v 2.1 - Quantum Mechanics

In the Quantum Mechanics window, Diatomic can

  • plot one dimensional and two dimensional particle-in-a-box energy levels and wave functions for translation
  • plot rotational energy levels and degeneracies including the effects of centrifugal distortion and vibration-rotation interaction
  • plot angular momentum values and vectors
  • display three dimensional color maps of rotational wave functions
  • plot vibrational energy levels, wave functions, and potential energies 

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 Schrödinger 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.

Quantum Mechanics