GROUP THEORY SYMBOL

GTVibDisplacementRep

GTVibDisplacementRep[molecular data]
gives the displacement representation of a molecule, defined by molecular data.

DetailsDetails

  • The following options can be given:
  • GOFastGOFastValueSkips the input validation
    GOVerboseTrueControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 13.1.1

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Set the directory to read data sets.

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Read the data of ammonia from the database.

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Specify the parameters of the structure.

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The group contains 6 elements. Thus, the displacement representation contains 6 matrices. The dimension of the matrices of the displacement representation is 4x3=12, because ammonia contains 4 atoms and the dimension of the transformation matrices is 3.

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The matrices and the matrix plots demonstrate the principle of the displacement representation. The permutations of the atoms under the symmetry element define the positions where the corresponding rotation matrix is placed. It can be seen, that under the N atom does not change its place.

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Options  (2)Options  (2)

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