Vibrational Analysis (IR
Spectroscopy from DFT)
“After optimizing
a molecule using DFT, how do we know the structure
is correct and stable?”
Then say:
“We verify
it using vibrational analysis and compare with IR spectra.”
What is Vibrational Analysis?
Definition:
Vibrational analysis studies how atoms in a molecule move (vibrate) around their equilibrium positions.
