Applied Mathematics IV

Application of Group theory in

Chemistry
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Introduction
Group theory in mathematics refers to the study of a set of different elements present in a group.
A group is said to be a collection of several elements or objects which are consolidated together
for performing some operation on them.
A group of integers is performed under the multiplication operation. Geometric group theory
according to the branch of mathematics refers to the study of the groups which are finitely
produced by using the research of the relationships between the different algebraic properties of
these groups and the topological and the geometric properties of space.

Properties of Group Theory

Consider dot (.) to be an operation and G to be a group. The axioms of the group theory are
defined in the following manner:
1. Closure: If x and y are two different elements in group G then x.y will also be a part of
group G.
2. Associativity: If x, y, and z are the elements that are present in group G, then you get x.
(y. z) = (x . y) . z.
3. Invertibility: For every element x in the group G, there exists some y in the group G in a
way that; x. y = y . x.
4. Identity: For any given element x in group G, there exists another element called I in
group G in a way that x. I = I . x, wherein I refers to the identity element of group G.

Applications of Group Theory

The following are some of the important applications of Group Theory
● If an object or a system property is invariant under the transformation, the object can be
analyzed using group theory, because group theory is the study of symmetry.
● Rubik’s cube can be solved using the algorithm of group theory.
● Modeling of the crystals and the hydrogen atom are done using symmetry groups
● Many fundamental laws of nature in Physics, Chemistry, and Material science use
symmetry.
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● In public-key algorithms and cryptography, smooth data transmission is able to perform

with the help of co-sets, groups, and subgroups.

Example
Suppose group G contains two elements 'a' and 'b' and also the inverse of them as 'a-1' and 'b-1'.
Now we have to find out the inverse of 'ab'.

Solution:

Using the following way, we can describe the inverse of product of 'a' and 'b'.

a * b = a-1 * b-1

We have

(a * b) * (a-1 * b-1)

= a (b * b-1) a-1

= aea-1 = e

Similarly,

(a-1 * b-1) * (a * b) = e

Therefore,

(ab)-1 = a-1 b-1

Application of Group theory in Chemistry

With the help of implementing group theory in chemistry, we are able to analyze the crystal and
symmetries structure of molecules. It is used to include the spectroscopic properties of a module
and also include the various physical and chemical properties of modules. In the field of
molecular orbital theory, the powerful and standard tool is group theory because it provides the
ability to study molecular properties.
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Symmetry Elements & symmetry operation

The term symmetry implies a structure in which the parts are in harmony with each other, as well
as to the whole structure i;e the structure is proportional as well as balanced. Clearly, the
symmetry of the linear molecule A-B-A is different from A-A-B. In A-B-A the A-B bonds are
equivalent, but in A-A-B they are not. However, important aspects of the symmetry of H2O and
CF2Cl2 are the same. This is not obvious without Group theory.
In chemistry, there are five important symmetry operations. They are identity operation (E),
rotation operation or proper rotation (Cn), reflection operation (σ), inversion (i) and rotation
reflection operation or improper rotation (Sn). The identity operation (E) consists of leaving the
molecule as it is. This is equivalent to any number of full rotations around any axis. This is a
symmetry of all molecules, whereas the symmetry group of a chiral molecule consists of only the
identity operation. An identity operation is a characteristic of every molecule even if it has no
symmetry. Rotation around an axis (Cn) consists of rotating the molecule around a specific axis
by a specific angle. It is rotation through the angle 360°/n, where n is an integer, about a rotation
axis.

Methodology

IIlustration:
The set of symmetry operations of water molecule represents a group. The total symmetry
operations of water molecule are E, C2, xz, yz. There four symmetry operations follow the all
requirement of a mathematical group.

Rule (a) : C2 𝞂xz=𝞂yz ,

C2 .C2 E
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There rules may also be verified using the multiplication table.

Multiplication Table for symmetry operations of water molecule i.e., for C2v point group.

Conclusion
● All the symmetry operations present in a molecule form a group.
● Groups have four requirements i.e., closure, identity, inverse and association.

References
Untitled-20 (nou.ac.in)
Group theory - Wikipedia