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Matrix Representation of Symmetry Elements

The document discusses the matrix representation of symmetry operations in molecular structures, detailing methods for using Cartesian coordinates and numbered atoms. It covers various symmetry elements such as identity, inversion, reflections, proper and improper rotations, and group representations. Examples include the water molecule (C2v point group) and ammonia (C3v), highlighting the concepts of reducible and irreducible representations.

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79 views9 pages

Matrix Representation of Symmetry Elements

The document discusses the matrix representation of symmetry operations in molecular structures, detailing methods for using Cartesian coordinates and numbered atoms. It covers various symmetry elements such as identity, inversion, reflections, proper and improper rotations, and group representations. Examples include the water molecule (C2v point group) and ammonia (C3v), highlighting the concepts of reducible and irreducible representations.

Uploaded by

nandithakm11695
Copyright
© All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd

Matrix Representation of

Symmetry Elements

1
Matrix Representation of Symmetry Operations

R
Initial Final

Final Vector = (Transformation matrix, (R)) * Initial vector

Method 1: using Cartesian coordinates (x, y, z)

Method 2: Numbered atoms in a molecule

Identity by Unit Matrix (E):

Inversion Matrix (i):

2
Reflections: [Link] Plane

Proper Rotation: [Link] Axis


The matrix for a rotation about axis z by an arbitrary angle Θ is derived easily if we
imagine two two-dimensional coordinate planes with identical origin but an angular
difference of Θ between the axes.

Cn(z):
n=2,3,4,..

Improper Rotation: [Link] Axis Sn(z):

3
For n=2 with different axes 

Method 1: Method 2:

4
Group Representations
The matrix representatives obey the same multiplication table as the operators
Example: Water molecule which has C2v point group, the operations are E, C2(z), xz, yz

5
Ammonia molecule (C3v): Group representations

6
Matrix representation [Link] atoms

7
Representation of Groups
• Reducible representation
• Irreducible representation

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