GroupTheory`
GroupTheory`
GTVibModeSymmetry
GTVibModeSymmetry[molecular data]
gives the vibrational modes of a molecule.
Details and Options
- The command GTVibModeSymmetry can be used to decompose the the displacement representation in terms of the irreducible representations of the invariance group of the molecule.
- The following options can be given:
-
GOFast GOFastValue Skips the input validation GOIrepNotation "Bethe" Specifies the notation of the irreducible representation GOVerbose True Controls the output of additional information - See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 13.1.2
Examples
open allclose allBasic Examples (1)
Set the directory to read data sets.
Read the data of Ammonia fro the database.
Specify the parameters of the structure.
Calculate the symmetry of the vibration modes.
To check the result we install the symmetry group and calculate the character table.
Th molecule consists of 6 atoms, i.e. we have 6 degrees of freedom for vibrations. We see, that this corresponds to the irreducible reprsentations:2 one-dimensional and 2 two-dimensional representations.
