GroupTheory`
GroupTheory`

GTVibSpectroscopy

GTVibSpectroscopy[vibrational modes, character table]

GTVibSpectroscopy

Details and Options

  • With GTVibModeSymmetry the symmetry of the vibration modes is found. GTVibSpectroscopy is used to find, if the modes are "Raman" or "Infrared" active.
  • The following options can be given:
  • GOVerbose FalseControls output of additional information
    GOSpecMode "Raman"Controls type of spectroscopy
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 13.1.3.

Examples

open allclose all

Basic Examples  (1)

First load the package:

Set the directory to read the database.

Get the data for Xenontetrafluoride.

XeF4 is a planar molecule.

Perform the decomposition of the displacement representation .

Install the group D4h and calculate the character table.

The Raman active modes are calculated in the standard setting.

Options  (2)

GOVerbose  (1)

GOVerbose allows to print additional information.

The series of irreducible representations printed here, comes from the calculation of the selection rules. It is an output of GTIrep that finds irreducible representation from the product of two representations calculated by means of GTDirectProductChars.

GOSpecMode  (1)

Instead of Raman active modes the IR active modes are calculated.