Vibrations

 

ReferenceReference

Vibrational modes of molecules

GTVibDisplacementRep gives the displacement representation of a molecule.

GTVibModeSymmetry gives the vibrational modes of a molecule.

GTVibSpectroscopy gives IR or Raman active modes of a molecule

Vibrational modes of solids

GTVibDynamicalMatrix gives the dynamical matrix for a given structure.

GTVibSetParameters sets spring constants and masses in a dynamical matrix.

GTVibTbToPhonon transforms a tight-binding p-Hamiltonian in a dynamical matrix.

GTVibTbToPhononRule gives rules to transform a tight-binding p-Hamiltonian into a dynamical matrix.

GTVibLatticeModes gives vibrational modes of a lattice.