GroupTheory`
GroupTheory`

GTMolPermutationRep

GTMolPermutationRep[molecular data]

gives the permutation representation based on information in molecular data.

Details and Options

  • The displacements of the atoms in a molecule with atoms can be represented by a column vector with Components. An element transforms the displacements into . This transformation is described by a matrix: . All matrices form the displacement representation of .
  • The following options can be given:
  • GOFast FalseSkips the input validation.
    GOVerbose FalseControls the output of additional information.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.3, 13.1.1

Examples

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Basic Examples  (1)

First load the package:

Select data for ammonia from the database.

Calculation of the parmuation representation.

Options  (2)

GOFast  (1)

The evaluation time might be reduced if large groups are involved.

No effect for this small example.

GOVerbose  (1)

Usually the representation in tabular form is suppressed