Core Course-XI Practical

Quantum Mechanics Lab

Experiment: 1 Solve the s-wave Schrodinger equation for the ground state and the first
excited state of the hydrogen atom
Aim-Solve the s-wave Schrodinger equation for the ground state and the first excited state
of the hydrogen atom: Here, m is the reduced mass of the electron. Obtain the energy
eigenvalues and plot the corresponding wavefunctions. Remember that the ground state
energy of the hydrogen atom is -13.6 eV. Take e = 3.795 (eVÅ)1/2, ħc = 1973 (eVÅ) and m =
0.511x106 eV/c2.

Apparatus- scilab software,Laptop .

Theory : Schrödinger's model of the hydrogen atom and wave functions

The hydrogen atom, consisting of an electron and a proton, is a two-particle system, and the
internal motion of two particles around their center of mass is equivalent to the motion of a single
particle with a reduced mass.

Algorithm- 1. Write the all given values of h,m,n,r0,e .

2.Use the linspace command .

3. Give the matrix of ‘A’and ‘V’ .

4. Using the for loop .

5. write the equation of v(i,i) .

6. write the equation of ‘H’ .

7. Using the ‘spec(H)’ command for eigen value .

8.Using the ‘subplot’ command and plot the potential graph and other three graphs.
9. Using the ‘legend’ command .

10.Give the display command and show the ‘eigen value’ .

INPUT-1

h=1973

m=0.511e6

n=200

r0=1e-15

rm=10

e=3.795

r=linspace(r0,rm,n)

d=(rm-r0)/n

A=zeros(n,n)

V=zeros(n,n)

A(1,[1:2])=[-2,1];

A(n,[n-1:n])=[1,-2];

for i=2:n-1

A(i,[i-1:i+1])=[1,-2,1];

end

for i=1:n

V(i,i)=((e.^2)/r(i));

V1(i)=(-(e.^2)/r(i));

end
H=((h.^2)/(2*m*d*d)*A)+V

[y,eig]=spec(H)

subplot(2,2,1)

for i=10:n

plot(r(i),V1(i),'y+')

xlabel("X-AXIS")

ylabel("Y-AXIS")

end

disp(eig(n-1,n-1))

disp(eig(n-2,n-2))

disp(eig(n-3,n-3))

subplot(2,2,2)

plot(r,abs(y(:,n-1)),'r')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,3)

plot(r,abs(y(:,n-2)),'b')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,4)

plot(r,abs(y(:,n-3)),'g')

xlabel("X-AXIS")

ylabel("Y-AXIS")
subplot(2,2,5)

legend('y,ground state n=1,y2 first n=2,l=0')

OUTPUT- 1.

EIGEN VALUE -

13.448465

3.3668089

1.2713873

Scilab codes:
Console file:
Conclusion: The resistance of a conductor can be found out using Ohm's Law in scilab.
Precautions or limitations:
• The console file is apt for making calculations.
• The editor is working properly for writing programs.
• The graphics windows is correctly displaying graphics.
 • The embedded help is functioning properly.
Learning outcomes :
1.Understand the need for simulation/implementation for the verification of mathematical
functions.
2. Understand the main features of the MATLAB/SCILAB program development
environment to enable their usage in the higher learning.
3. Implement simple mathematical functions/equations in numerical computing environment
such as MATLAB/SCILAB.
4. Interpret and visualize simple mathematical functions and operations thereon using
plots/display.
5. Analyze the program for correctness and determine/estimate/predict the output and verify
it under simulation environment using MATLAB/SCILAB tools.

Experiment: 2 :Solve the s-wave radial Schrodinger equation for an atom for the screened
coulomb potential
Aim-Solve the s-wave radial Schrodinger equation for an atom: where m is the reduced mass
of the system (which can be chosen to be the mass of an electron), for the screened coulomb
potential

Find the energy (in eV) of the ground state of the atom to an accuracy of three significant digits.
Also, plot the corresponding wavefunction. Take e =3.795(eVÅ)1/2, m = 0.511x106 eV/c2, and a
= 3 Å, 5 Å, 7 Å. In these units ħc= 1973 (eVÅ). The ground state energy is expected to be above
-12 eV in allthree cases.

Apparatus- scilab software,Laptop .

Theory :

The Schrodinger Equation for the Hydrogen Atom

The 3 dimensional Schrodinger equation for a single particle system with a non-time-dependent
potential is written as follows:

The potential associated with the hydrogen atom can be viewed as one with a radial dependence
only, in three dimensions, so that the equation is rewritten in spherical coordinates where,
resulting in the following form of the Schrodinger equation for the hydrogen atom:

with: , ,

The central potential used above for the hydrogen atom, is of the form of a Coulomb potential
between the positively charged nucleus and the negatively charge electron, where Z is the atomic
number of the atom. Also included above, is a term for the reduced mass, m, which has been
substituted for the single mass, m, since the hydrogen atom can be viewed as a two particle system,
made of the electron and nuclear proton. When dealing with a system of more than one particle,
as with the hydrogen atom, center of mass coordinates are used to represent the system. In this
representation, the Hamiltonian of the system can be divided into 2 entirely independent portions,
that of system as a free particle where the entire system is reduced to a single object at the center
of the mass of the system, and a second portion that treats the system relative to the center of mass.

Algorithm-

1. Write the all given values of h,m,n,r0,e .

2.Use the linspace command .

3. Give the matrix of ‘A’and ‘V’ .

4. Using the for loop .

5. write the equation of v(i,i) .

6. write the equation of ‘H’ .

7. Using the ‘spec(H)’ command for eigen value .

8.Using the ‘subplot’ command and plot the potential graph

and other three graphs.

9. Using the ‘legend’ command .

10.Give the display command and show the ‘eigen value’ .

INPUT - 2

a=3,5,7

h=1973

m=0.511e6

n=200

r0=1e-15

rm=10

e=3.795

r=linspace(r0,rm,n)

d=(rm-r0)/n

A=zeros(n,n)

V=zeros(n,n)

A(1,[1:2])=[-2,1];

A(n,[n-1:n])=[1,-2];

for i=2:n-1

A(i,[i-1:i+1])=[1,-2,1];

end

for i=1:n

V(i,i)=((e.^2)/r(i))*(exp(-r(i)/a));

V1(i)=(-(e.^2)/r(i))*(exp(-r(i)/a));

end
H=((h.^2)/(2*m*d*d)*A)+V

[y,eig]=spec(H)

subplot(2,2,1)

for i=10:n

plot(r(i),V1(i),'y+')

xlabel("X-AXIS")

ylabel("Y-AXIS")

end

disp(eig(n-1,n-1))

disp(eig(n-2,n-2))

disp(eig(n-3,n-3))

subplot(2,2,2)

plot(r,abs(y(:,n-1)),'r')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,3)

plot(r,abs(y(:,n-2)),'b')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,4)

plot(r,abs(y(:,n-3)),'g')

xlabel("X-AXIS")

ylabel("Y-AXIS")
subplot(2,2,5)

legend('y,ground state n=1,y2 first n=2,l=0')

OUTPUT – 2

EIGEN VALUES-*for a=3, *for a=7,

1. 9.22776 1. 11.503524

2. 0.4609445 2. 1.7146218

3. - 0.9688559 3. - 0.1459806

*for a=5,

1. 10.784776

2. 1.2427585

3. - 0.4712703

Scilab codes:
Conclusion: The resistance of a conductor can be found out using Ohm's Law in scilab.
Precautions or limitations:
• The console file is apt for making calculations.
 • The editor is working properly for writing programs.
• The graphics windows is correctly displaying graphics.
• The embedded help is functioning properly.
Learning outcomes :
1.Understand the need for simulation/implementation for the verification of mathematical
functions.
2. Understand the main features of the MATLAB/SCILAB program development
environment to enable their usage in the higher learning.
3. Implement simple mathematical functions/equations in numerical computing environment
such as MATLAB/SCILAB.
4. Interpret and visualize simple mathematical functions and operations thereon using
plots/display.
5. Analyze the program for correctness and determine/estimate/predict the output and verify
it under simulation environment using MATLAB/SCILAB tools.

Experiment: 3 Solve the s-wave Schrodinger equation for the ground state and the first
excited state of the hydrogen atom. Plot wavefunctions.
Aim-Solve the s-wave Schrodinger equation for the ground state and the first excited state
of the hydrogen atom: Here, m is the reduced mass of the electron. Obtain the energy
eigenvalues and plot the corresponding wavefunctions. Remember that the ground state
energy of the hydrogen atom is -13.6 eV. Take e = 3.795 (eVÅ)1/2, ħc = 1973 (eVÅ) and m =
0.511x106 eV/c2.
Apparatus- scilab software,Laptop .

Theory :
Since the internal motion of any two-particle system can be represented by the motion of a single
particle with a reduced mass, the description of the hydrogen atom has much in common with the
description of a diatomic molecule discussed previously. The Schrödinger Equation for the
hydrogen atom

H^(r,θ,φ)ψ(r,θ,φ)=Eψ(r,θ,φ)(4.10.1)

employs the same kinetic energy operator, T^ , written in spherical coordinates. For the hydrogen
atom, however, the distance, r, between the two particles can vary, unlike the diatomic molecule
where the bond length was fixed, and the rigid rotor model was used. The hydrogen atom
Hamiltonian also contains a potential energy term, V^ , to describe the attraction between the
proton and the electron. This term is the Coulomb potential energy, V^(r)=−e24πϵ0r(4.10.2).

Algorithm- 1. Write the all given values of h,m,n,r0,e .

2.Use the linspace command .

3. Give the matrix of ‘A’and ‘V’ .

4. Using the for loop .

5. write the equation of v(i,i) .

6. write the equation of ‘H’ .

7. Using the ‘spec(H)’ command for eigen value .

8.Using the ‘subplot’ command and plot the potential graph and other three graphs.

9. Using the ‘legend’ command .

10.Give the display command and show the ‘eigen value’ .

INPUT-1

h=1973

m=0.511e6

n=200

r0=1e-15
rm=10

e=3.795

r=linspace(r0,rm,n)

d=(rm-r0)/n

A=zeros(n,n)

V=zeros(n,n)

A(1,[1:2])=[-2,1];

A(n,[n-1:n])=[1,-2];

for i=2:n-1

A(i,[i-1:i+1])=[1,-2,1];

end

for i=1:n

V(i,i)=((e.^2)/r(i));

V1(i)=(-(e.^2)/r(i));

end

H=((h.^2)/(2*m*d*d)*A)+V

[y,eig]=spec(H)

subplot(2,2,1)

for i=10:n

plot(r(i),V1(i),'y+')

xlabel("X-AXIS")

ylabel("Y-AXIS")

end
disp(eig(n-1,n-1))

disp(eig(n-2,n-2))

disp(eig(n-3,n-3))

subplot(2,2,2)

plot(r,abs(y(:,n-1)),'r')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,3)

plot(r,abs(y(:,n-2)),'b')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,4)

plot(r,abs(y(:,n-3)),'g')

xlabel("X-AXIS")

ylabel("Y-AXIS")

subplot(2,2,5)

legend('y,ground state n=1,y2 first n=2,l=0')

OUTPUT- 1.

EIGEN VALUE -

13.448465

3.3668089
1.2713873
Conclusion: The resistance of a conductor can be found out using Ohm's Law in scilab.
Precautions or limitations:
• The console file is apt for making calculations.
• The editor is working properly for writing programs.
• The graphics windows is correctly displaying graphics.
• The embedded help is functioning properly.
Learning outcomes :
1.Understand the need for simulation/implementation for the verification of mathematical
functions.
 2. Understand the main features of the MATLAB/SCILAB program development
environment to enable their usage in the higher learning.
3. Implement simple mathematical functions/equations in numerical computing environment
such as MATLAB/SCILAB.
4. Interpret and visualize simple mathematical functions and operations thereon using
plots/display.
5. Analyze the program for correctness and determine/estimate/predict the output and verify
it under simulation environment using MATLAB/SCILAB tools.

Experiment: 4 Solve the s-wave radial Schrodinger equation for the vibrations of hydrogen
molecule. Find the lowest vibrational energy (in MeV

Aim:- To solve the s-wave radial schrodinger equation for the vibrations of Hydrogen
molecule.. where is the reduced mass of thr two atom system for the morse potential Find the
lowest vibrational energy (in MeV) of the molecule to an accuracy of three digits. Also plot
the corresponding wave function. Take , m=940x106 eV/C2 D=0.755501 eV α=1.44
r0=0.131349 Å

Apparatus:- A laptop with installed scilab

Theory:

Since the internal motion of any two-particle system can be represented by the motion of a single
particle with a reduced mass, the description of the hydrogen atom has much in common with the
description of a diatomic molecule discussed previously. The Schrödinger Equation for the
hydrogen atom

The time-indepdent Schrödinger equation (in spherical coordinates) for a electron around a
positively charged nucleus is then
Morse potential energy as a function of bond length

The eigenfunctions of the harmonic and Morse potentials display nodal character analogous to
what we have seen earlier in the particle-in-boxes model problems. Namely, as the energy of the
vibrational state increases, the number of nodes in the vibrational wave function also increases.
The state having vibrational quantum number vv has vv nodes. I hope that by now the student is
getting used to seeing the number of nodes increase as the quantum number and hence the energy
grows. As the quantum number vv grows, not only does the wave function have more nodes, but
its probability distribution becomes more and more like the classical spatial probability, as
expected. In particular for large-vv, the quantum and classical probabilities are similar and are
large near the outer turning point where the classical velocity is low. They also have large
amplitudes near the inner turning point, but this amplitude is rather narrow because the Morse
potential drops off strongly to the right of this turning point; in contrast, to the left of the outer
turning point, the potential decreases more slowly, so the large amplitudes persist over longer
ranges near this turning point.

For the hydrogen atom, the peak in the radial probability plot occurs at r = 0.529 Å (52.9 pm),
which is exactly the radius calculated by Bohr for the n = 1 orbit. Thus the most probable radius
obtained from quantum mechanics is identical to the radius calculated by classical mechanics. In
Bohr’s model, however, the electron was assumed to be at this distance 100% of the time, whereas
in the Schrödinger model, it is at this distance only some of the time. The difference between the
two models is attributable to the wavelike behavior of the electron and the Heisenberg uncertainty
principle.

Algorithm:-
1. Put all the given constants(eg.- h,m,n,r0,e)

2. Use linspace command for linearly spaced vectors

3. give the zero matrix of 'A' and 'v'.

4. apply the loop.

5. write the equation of v(i,i).

6. write the equation of H.

7. find the eigen value using 'spec(H)' command.

8. plot the potential graph.

9.show the eigen value by 'disp()' command.

Program:-

clc;

clear()

clf()

h=197.3;

m=940;

d=0.755501

k=100;

b=0;

a=1.44

q0=3.795

r0=0.131349;

rm=10;
n=500;

r=linspace(r0,rm,n)

d=(r-r0)/r

A=zeros(n,n)

v=zeros(n,n)

A(1,[1:2])=[-2,1]

A(n,[n-1:n])=[1,-2]

for i=2:n-1

A(i,[i-1:i+1])=[1,-2,1]

end

for i=1:n

v(i)=d*((exp(-2*a*(r(i)-r0)/r(i))))

-exp(-a*(r(i)-r0)/r(i))

end

H=-(((h^2)/(2*m*d*d))*A)+v;

[R,y]=spec(H)

w=find(H>>0.0)

disp(H(w(1)))

disp(y(3,3))

disp("energy first exited state=")

disp(H(w(2)))

R(1,:)=R(:,1)'

R(2,:)=R(:,2)'
plot(r,(R(1,:)),'red')

plot(r,(R(2,:)),'green')

xgrid()

Output:-

energy first exited state=

0.0080949
Conclusion: The resistance of a conductor can be found out using Ohm's Law in scilab.
Precautions or limitations:
• The console file is apt for making calculations.
• The editor is working properly for writing programs.
• The graphics windows is correctly displaying graphics.
• The embedded help is functioning properly.
Learning outcomes :
1.Understand the need for simulation/implementation for the verification of mathematical
functions.
2. Understand the main features of the MATLAB/SCILAB program development
environment to enable their usage in the higher learning.
3. Implement simple mathematical functions/equations in numerical computing environment
such as MATLAB/SCILAB.
4. Interpret and visualize simple mathematical functions and operations thereon using
plots/display.
5. Analyze the program for correctness and determine/estimate/predict the output and verify
it under simulation environment using MATLAB/SCILAB tools.