Computing Spectral Properties
Use CAChe to generate spectral properties of the molecules built in earlier modules.
When a molecule absorbs UV and visible light, the electrons "move" between molecular orbitals. CAChe will compute the energy of the transitions and display a spectrum of absorption bands. If you select a point of the spectrum, CAChe will display the molecular orbital surfaces involved in the electronic transition.
In the presence of IR radiation, the atoms in a molecule will bend and stretch along the bond coordinates. CAChe will compute the frequency of these vibrations and display the spectrum. If you select a point of the spectrum, CAChe will display motion vectors for the atoms involved.
In this module you will:
Optimize the geometry of nitro
cyclopentadiene before you get started.
Total time: 16 minutes