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.
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