NAME GUL MARIA

REGISTRATION NO BCH172008

SUBJECT PHYSICAL CHEMISTRY

TOPIC HAMILTONIAN OPERATOR

SUBMITTED TO Dr KHALID HUSSAIN

 HAMILTONIAN OPERATOR

DEFINATION :
A function that is used to describe a dynamic system in terms of
components of momentum and coordinates of space and time that is equal to the total energy of
the system when time is not explicitly a part of the function.

 In quantum mechanics a Hamiltonian is an operator corresponding to the sum of

the kinetic energy and potential energy for all the particles in the system. This
addition is the total energy of the system in most of the cases under analysis.
 Hamiltonian operator is used to solve the Schrodinger equation.

REPRESENTATION:
Hamiltonian operator can be represented as H, Ĥ.
In short it is used to calculate total energy of the system.

EXPLANATION:
In atomic, molecular, optical physics and quantum
chemistry, the molecular Hamiltonian is the Hamiltonian operator .Hamiltonian
operator representing the energy of the electrons and nuclei in a
Molecule.
Their interaction gives a nuclear charge of Z + q,

Where
Q=-eN

With N equal to the number of electrons.

MATHEMATICALLY:
Ĥ = K + V ………………( 1)

Here
 H represents the total energy of the system

K represents the kinetic energy of the system

V represents the potential energy of the system

As we know that kinetic energy in terms of momentum is

p2
K=
2m

Put the value of K in equation (1). We get:

P2
Ĥ= + V ……………….....(2)
2m

where :
ђ2 d 2
P2 = -
dx 2

Put the value of P 2 in equation (2)

ђ2 d 2
Ĥ = - + V………………….(3)
2m dx 2

h
Put the value ђ = in equation 3
2π

h2 d2
Ĥ= - + V ʌ..........................(4)
4 π 2.2 m dx 2

h2 d 2
Ĥ=- +Vʌ
8 π 2 m dx 2

This is Hamiltonian operator with respect to x axis.

For all three axis (x,y,z) we can write Hamiltonian operator in this way.

h2 d 2 d2 d 2
Ĥ= - ⟨ + +
8 π 2 m dx 2 dy 2 dz 2 ⟩ + V
So:
d2 d2 d2
+ = ∇2
dx 2 dy 2 dz 2

So know the equation for Hamiltonian operator becomes:

h2
Ĥ= - . ∇2 + V
8π 2m

IMPORTANCE OF HAMILTONIAN OPERATOR:

Hamiltonian operator is a physical function used in analyzing the motion of particles in classical
mechanics when they are subjected to a variety of potentials generated by different force field.

H = T+V

Where T represents kinetic energy and v represents the potential energy.