GROUP THEORY SYMBOL

GTMolChemicalData

GTMolChemicalData[molecule]
gives data of molecule from the Mathematica database in the form used in GTPack.

DetailsDetails

  • Mathematica itself contains a database with information about physical and chemical properties of molecules. GTMolChemicalData extracts those information important in GTPack.
  • It should be mentioned, that the molecules are not necessarily in an orientation which is in accordance with the definition of the symmetry elements in the point groups in GTPack. Furthermore the position of the atoms are not rationalized, i.e. the exact transformation of the molecule under the point group elements might not be guaranteed.
  • The following options can be given:
  • GOMolPlotTruePlots the molecule
    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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Get the information of Benzene from Mathematica

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Out[3]=

Options  (2)Options  (2)

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