GTVibDisplacementRep
GTVibDisplacementRep[molecular data]
gives the displacement representation of a molecule, defined by molecular data.
ExamplesExamplesopen allclose all
Basic Examples (1)Basic Examples (1)
In[1]:= |
Set the directory to read data sets.
In[2]:= |
Read the data of ammonia from the database.
Specify the parameters of the structure.
In[5]:= |
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.
In[8]:= |
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.