VibrationalMode of molecule

[kaypu]

Dear QuantumWise staff:

     The ATK can do VibrationalMode and PhononDensityofState of an isolate molecule,  whether the energy in phonon density of state corresponds to the vibration frequencies of the molecule (plus hbar)? Or, the vibrationalMode is the vibration frequencies of molecule?

[Jess Wellendorff]

It is quite clear from the online documentation (http://docs.quantumwise.com/manuals/Types/VibrationalMode/VibrationalMode.html) that VibrationalMode analysis gives you the vibrational modes of a structure as eigenvectors and eigenenergies of the dynamical matrix. The eigenenergies can be extracted as vibrational energies, frequencies, or wavenumbers.