GROUP THEORY SYMBOL

GTMolPermutationRep

GTMolPermutationRep[molecular data]
gives the permutation representation based on information in molecular data.

DetailsDetails

  • 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:
  • GOFastFalseSkips the input validation.
    GOVerboseFalseControls 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

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Select data for ammonia from the database.

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Calculation of the parmuation representation.

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Options  (2)Options  (2)

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