Up: Back to the Chemistry 3730 assignment
index
Assignment 9
Due: 10:00 a.m., Wednesday, Nov. 25
In this assignment, we will take a second look at the
``oscillator-in-a-box'' problem studied in the last test. In the
oscillator-in-a-box problem, a particle of mass m is connected by a
pair of springs of effective harmonic force constant k
to two hard walls separated by a distance L. Thus the potential
energy is
with the constraint .
Our solution technique will be Fourier synthesis: In Fourier synthesis,
we construct an unknown function from a sum of trigonometric functions.
In this case, we will use particle-in-a-box (sine) functions as our
basis states (because they satisfy the boundary conditions)
so we will write the variational wavefunction in the form
- Define the following quantities in your Maple session:
,
, and
.
Also enter a numeric value for .
- First take . For convenience, we can set
while working out the variational problem. Find an
approximation to the ground-state energy using this variational
wavefunction. If you do everything correctly, you will get
several solutions for and . The best one will have a
very small value of . This is because the basis function
has the wrong parity for the ground
state of this problem: As in the particle-in-a-box and harmonic
oscillator problems, the ground-state wavefunction for the
oscillator in a box is symmetric about the center of the
potential well. The basis function is
antisymmetric so it does not contribute to the solution.
Maple hints:
To solve a pair of equations in two unknowns, type
solve({eq1,eq2},{a,b});
where eq1 and eq2 are the equations and
a and b are the unknowns.
Note that this may take a while.
Use subs() to substitute values of
and into your variational energy.
- Since antisymmetric basis states do not contribute to the
ground-state wavefunction, repeat the last set of calculations
leaving out the term. Does this improve the
energy at all?
- Do a variational calculation with the Fourier trial wavefunction
with but leave out all the even-numbered terms.
Again, you can set . Find the variational energy for
this wavefunction. Which is the best wavefunction of the three
you have tried?
- Normalize and plot the best wavefunction you found.
- Compare this wavefunction to the ground-state
harmonic oscillator wavefunction and to the ground-state
particle-in-a-box wavefunction. The harmonic oscillator
wavefunction for a particle of mass m tethered to an immovable
wall is
where .
Does the variational wavefunction ressemble one or the other
more?
- Bonus:
- Find an approximation to the energy of the first excited
state using Fourier synthesis for the variational wavefunction.
Normalize and plot your approximate wavefunction for this state.
Hint: Your wavefunction should have the correct parity.
Up: Back to the Chemistry 3730 assignment
index
Marc Roussel
Fri Nov 20 11:04:10 MST 1998