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Particle in A Box

This document describes an experiment to solve the Schrodinger wave equation for a free particle in a one-dimensional box using Scilab. It involves: 1) Converting the Schrodinger equation into an eigenvalue problem to find the energy eigenvalues and eigenfunctions. 2) Writing Scilab codes to solve the equation numerically for different particle/box systems and determine the first three energy levels and plot the wavefunctions. 3) Analyzing the results including calculating probability of finding the particle in certain regions of the box.

Uploaded by

Aman bansal
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© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
453 views

Particle in A Box

This document describes an experiment to solve the Schrodinger wave equation for a free particle in a one-dimensional box using Scilab. It involves: 1) Converting the Schrodinger equation into an eigenvalue problem to find the energy eigenvalues and eigenfunctions. 2) Writing Scilab codes to solve the equation numerically for different particle/box systems and determine the first three energy levels and plot the wavefunctions. 3) Analyzing the results including calculating probability of finding the particle in certain regions of the box.

Uploaded by

Aman bansal
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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WEEK 3:

FREE PARTICLE IN A
BOX
AIM:
.
1. Revise particle in a box problem.
2. Write Schrodinger wave equation for a free particle in a box.
3. Convert above equation into eigenvalue problem
4. Write scilab codes to solve Schrodinger equation for the system
and find the energy eigenvalues & eigenfunction.
5. Check validity of the computational output of scilab codes.
PRE LAB

• What is a wave function


• What are the properties of a wave function
• Give examples of physically acceptable and non acceptable wave functions
• Mention some experiments which could not be explained by classical physics
• Mention some experiments which describe particle nature of waves and vice-versa
• What is schrodinger’s equation. Explain its significance
• Describe the particle in a box problem and obtain its analytical solution for energy eigen values
INTRODUCTION
• Particle in a box problem describes a particle free to move in a one dimensional box.
• Particle can move only forwards or backwards with an impenetrable barrier ensured by applying a
very large(or infinite) potential outside the well and zero potential inside the well.
• The solutions to the problem give possible values of E and ψ that the particle can possess. E
represents allowed energy values and ψ(x) is a wavefunction, which when squared gives us the
probability of locating the particle at a certain position within the box at a given energy level.

• What is a wave function?


In quantum mechanics, the wavefunction gives the most fundamental description of
the behavior of a particle; the measurable properties of the particle (such as its position,
momentum and energy) may all be derived from the wavefunction.The wavefunction can
be found by solving the Schrödinger equation for the system.
SOLVE THE SCHRÖDINGER EQUATION
DEFINE THE WAVE-FUNCTION
DETERMINE THE ALLOWED ENERGIES
PROBABILITY
WAVE FUNCTION DENSITY
FUNCTION
Constants for free particle in a box of dimension L
Dimension of Box 𝐿 = 1Å
Particle considered = electron
Mass of particle m =0.511×106 eV/c2
ħc = 1973 (eVÅ)

Applying the theoretical results


E1 = 37.5 eV
En = 37.5 × 𝑛2 𝑒𝑉
Converting Schrodinger equation for free particle in a box into
eigenvalue equation
Schrodinger Equation (time independent) is
ℏ2 𝑑 2 𝜓
− 2𝑚 𝑑𝑥 2 + 𝑉𝜓 = 𝐸𝜓

ℏ2 𝑑 2
− 2𝑚 𝑑𝑥 2 + 𝑉 𝜓 = 𝐸𝜓

ℏ2 𝑑 2
H𝜓 = 𝐸𝜓 where H = − 2𝑚 𝑑𝑥 2 + 𝑉 and is known as HAMILTONION.

H𝜓 = 𝐸𝜓 is Known as Eigenvalue equation or Characteristic equation. This equation


can be used to find the eigenvalue and eigenvector (Wavefunction) for a system.

ℏ2 𝑑 2
For Free particle in a Box, V=0, thus H = −
2𝑚 𝑑𝑥 2
Exercise
Write scilab codes to solve the Schrodinger wave equation of free particle in a box
with given specifications using finite difference method.

System 1: System 2: System 3:


Dimension of Box 𝐿 = 1Å Dimension of Box 𝐿 = 1Å Dimension of Box 𝐿 = 5Å
Particle considered = electron Particle considered = proton Particle considered = electron
Mass of particle m =0.511×106 eV/c2 Mass of particle m =938.28×106 eV/c2 Mass of particle m =0.511×106 eV/c2
ħc = 1973 (eVÅ) ħc = 1973 (eVÅ) ħc = 1973 (eVÅ)

For each system,


(a) Find first three energy eigenvalues.
(b) Plot first three wavefunction
(c) Plot probability density function for first two wavefunctions.
(d) Calculate the probability for particle to lie between (L/4, 3L/4)
POST LAB
1. In what order energy Eigenvalue are changing ?
2. How do energy values change with changing values of size of box
3. Write the expression for energy values for a 3d box
4. What do you mean by degeneracy
5. Explain it using example of 3d box
6. For lowest energy state which is the most probable position to find the electron whenever
measurement is done on the system?
7. How lowest energy value and wavefunction changes if electron is replaced with a proton?
8. Are energy eigenvalues are continuous or discrete ? Is the wavefunction obtained are continuous or
discrete?
9. If an electron makes a transition from first excited state to ground state, how much energy is released
by the system? If this energy is in the form of radiation, then in which part of the spectrum this radiation
lies?
10. What do you mean by natural system of units? Relate it to S.I and C.G.S system of units
THANK
YOU

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