Lecture 18: The Quantum Oscillator

Step 1: Potential Step 2: Schrdinger equation What do we know about the solutions So what will the wavefunction look like? Where does the particle spend most of its time? The wavefunction solutions are Getting the energy eigenvalues Significance in the solutions Binding atoms together to make molecules When the quantum oscillator comes in handy Molecular vibrations
PHYS2040 Lecture 18 The Quantum Oscillator PHYS 2040 Quantum14/5/2008 Physics 10:59 AM Updated:

The quantum oscillator

After dealing with free particles in Newtonian mechanics, usually the next problem is a particle subject to a restoring force. The classic example of this is the particle on a spring.

The particle is subject to a force proportional to its displacement from some equilibrium position, with the force directed oppositely to the displacement. In other words, F = k(x x0) where x x0 is the displacement from the equilibrium position x0 and k is a constant (Hookes constant) that determines the strength of the restoring force. Classical mechanics predicts that the particle will oscillate about the equilibrium position with frequency f = (k/m)/2, with some amplitude (and energy) that can take any value and depends on the initial displacement of the system.
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Why this is a useful exercise

At first this might seem completely pointless. After all, how can you attach a particle to a spring and still have it all small enough to behave in a quantum manner? Despite the fact that you actually can do this (see later on), you dont really need a spring to have simple harmonic motion, just a restoring force thats proportional to a displacement. One really important place where this occurs is in solids! In a solid, the atoms are neatly arranged in a lattice. Suppose one atom suffers a small displacement. The neighbours that it becomes closer to will repel it, and the neighbours that become further away will attract it, thereby providing a restoring force that tries to move it back into position. In effect here, the chemical bonds act like little springs. Because of this, there is so much about materials that we can understand by solving the quantum oscillator problem.
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Step 1: Potential

So lets work through this problem, see what answers come out and then try to make some sense of those answers. The first step is getting the potential V(x). We will make our lives easy here and set x0 = 0. We know that the force F(x) = kx, and that F(x) = dV(x)/dx, so Work out the potential for yourselves, is it: a) b) c) d) V(x) = k (i.e., just a constant) V(x) = kx2 + C V(x) = exp(kx) V(x) = kx2 + C

The correct answer is d), you need to take the integral of F(x) and then reverse the sign. We can safely set the constant C to zero here. If you plot V(x), you can see that F(x) is proportional to x (it gets bigger as you increase x) and is the right potential to use.
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Revision: Simple harmonic motion

Were now about to put our potential into the Schrdinger equation and go from there, but first, a quick stop to see how much you learned in first year Is the energy of a particle undergoing simple harmonic motion constant true or false? Why?

At the center of motion, the PE = 0 and all the particles energy is kinetic. At the limit of motion, the KE = 0 and all the particles energy is potential.

True - The total energy is always constant unless theres dissipation, its just converted from KE to PE and back again.

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Step 2: The Schrdinger equation

OK, so: Kinetic Energy + Potential Energy = Total Energy, which is just the Schrdinger equation

h 2 d 2 ( x) + V ( x) ( x) = E ( x) 2m dx 2 h 2 d 2 ( x) 1 2 + kx ( x) = E ( x) 2 2m dx 2

(18.1)

(18.2)

We can simplify this using the classical result f = (k/m)/2, which gives k = m2, and:

h 2 d 2 ( x) 1 2 2 + m x ( x) = E ( x) 2 2m dx 2

(18.3)

d 2 ( x) 2m 1 2 2 = m x E ( x) 2 2 h 2 dx

(18.4)

Yikes, now this is a tough one to solve because of the x2 term. So lets start by thinking about requirements for the solution and what the wavefunctions should look like.
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What do we know about the solutions?

So lets go back to the potential. What can we guess are some of the properties of the wavefunction solutions.

a) b)

The wavefunction should be wavelike inside the well, and decay exponentially outside it (the walls arent infinite, so no nodes at the walls). The wavefunction needs to be continuous at the potential wall, but exactly where the wall is changes with the energy E of the particle, which is why this problem is so hard to solve. The potential is symmetric about x = 0, so the observables, in particular *, must be symmetric about x = 0 also. Note this doesnt quite make symmetric.
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c)

Where does the particle spend most of its time?

The most important factor in sketching the wavefunction is where the particle spends most of its time Where does the particle spend more of its time, the outer half , or the inner half ?

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Where does the particle spend most of its time?

The most important factor in sketching the wavefunction is where the particle spends most of its time. Where does the particle spend more of its time, the outer half , or the inner half ?

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So what will the wavefunction look like?

On the basis of that, you should be able to sketch up the wavefunction. (a) (c)

(b)
The correct answer is (b). At the walls is larger because the particle travels more slowly and is larger because the probability of finding the particle near the wall is consequently higher.

(d)

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For the mathematically inclined (non-examinable)

The full solution to Eqn 18.4 can be found in Appendix I of Eisberg and Resnick, but very briefly...
2 2 d 2 ( x) 2m 1 m 2 2mE 2 2 = 2 m x E ( x) = x 2 ( x) 2 2 h 2 h dx h

(18.4)

When a differential equation (DE) gets tough, generalise it as much as possible, classify it, and look for an approach that works with that class of DE. If you make it dimensionless by substituting in u:

u=

14 ( km ) x= x

12

(18.5)

where = m/h and = 2mE/h2 (n.b., E&R write C instead of k). Then you arrive at:

d 2 2 = u 2 du
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(18.6)

For the mathematically inclined (non-examinable)

Now for any finite value of E, then / will be negligible as |u| , so we get:

d 2 2 = u 2 du

for |u|

(18.7)

In this case the general solution is:

= Ae u

+ Beu

= Ae u

(18.8)

where we set B = 0 to keep finite as |u| .

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The wavefunction solutions are

Now for any finite value of E, then / will be negligible as |u| , so we get:

d 2 2 = u 2 du

for |u|

(18.7)

In this case the general solution is:

= Ae u

+ Beu

= Ae u

(18.8)

where we set B = 0 to keep finite as |u| . Thats the easy part. For small u, were still stuck with Eqn. 18.6, the solutions turn out to be of the form: The term Hn(u) represents something called a Hermite polynomial, a special class of polynomial functions that are solutions to the DE I-15 in E&R.

n = An H n (u )e

u 2 2

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Getting the energy eigenvalues

So lets start with the first eigenfunction 0, we can get E0 by substituting it back into the Schrodinger equation (Eqn 18.3). But first, we should get A0 by normalising 0 (n.b., in this case we dont need A0 to get E0, but in some cases you do, so well do it here for practice).

0 = A0 e

u 2 2

where

u=

14 ( km ) x= x

12

(18.7)

Note that:

ax 2

dx =

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Getting the energy eigenvalues

Substitute the wavefunction 0 (Eqn. 18.7) into the Schrdinger equation (Eqn. 18.3) to obtain the corresponding energy E0.

Hint: Leave A0 as A0 because it will cancel out.

Note that if you dont know or remember here, you can obtain it by knowing that E cant be x-dependent (as its a constant) and solving for it by making the sum of the x2 terms equal to zero.

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Getting the energy eigenvalues

If we do this again with 1 to obtain the corresponding energy E1:

So now it will become apparent that En = (n + ) h, so lets recap before looking at the significance of these results a little more.

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Summary of eigenfunctions and eigenvalues

The most vital point here is that the energy levels are all equally spaced in energy by h.
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Significance in the solutions

The most vital point here is that the energy levels are all equally spaced in energy by h, hence photons of some frequency will be absorbed or emitted in moving up or down through the energy levels.

The minimum allowed energy h is called the zero point energy, it explains a lot of things in physics, including why helium doesnt freeze even at T = 0.

The energy of the oscillator cannot be zero, as this violates the Heisenberg uncertainty principle, because p, p, x and x are all zero.

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Significance in the solutions

In the classical case, the particle can take any total energy it likes, this corresponds to different amplitudes of the oscillator. In all cases is fixed by k and m, the particle just travels faster to make a complete rotation in the required time. In the quantum case, the Schrdinger equation means that only certain energies are allowed, this corresponds to an integer number of wavelengths along the oscillation path. is still fixed by k and m, but the quantum theory adds more restrictions beyond that.

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Binding atoms together to make molecules

If you take two neutral atoms and bring them relatively close together, then there are two forces acting between them. An attractive force called van der Waals force and a repulsive force due to the Pauli exclusion principle. If the atoms are charged, then there are also Coulomb forces involved.

If you add these together, you get the Lennard-Jones potential, which has a minimum energy at some r = r0, which is the equilibrium separation of the two atoms forming the molecule.

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Where the quantum oscillator comes in handy

A parabola is an excellent approximation to many more complicated potentials in physics, hence you can often use the quantum oscillator instead unless you need the better accuracy provided by an exact model of the actual potential. An important example of this is stretching of chemical bonds.

Remember, you can express any function as a Taylor polynomial, and one of the first terms will be quadratic!
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Molecular vibrations

A simple diatomic molecule can vibrate such that the bond length r oscillates about the equilibrium separation r0 given by the minima in the Lennard-Jones potential. The vibration can only have discrete allowed energies En = (n + ) h.

Photons of frequency are absorbed/emitted in transitions between allowed vibrational energy levels.

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Phonons

You can extend that concept into materials, where a deformation wave or a lattice vibration carries an energy h proportional to its frequency. These waves can be treated similarly to photons, and are called phonons. They play an important role in the physics of solids, youll learn about these properly in solid state physics courses.

Phonons obey the same principles as electrons and photons (and other particles), exhibiting wave-particle duality, obeying the Heisenberg uncertainty principle, conservation rules, statistics, etc.
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Nanoelectromechanical systems (NEMS)

If youre curious, see the article Putting Mechanics into Quantum Mechanics by Schwab and Roukes on the course website.

Very recently its become possible to build oscillators small enough to study the quantum properties of mechanical systems, including quantization of thermal conductivity (due to phonons being particles), uncertainty principle, etc.
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Summary

Simple harmonic motion can also be considered from a quantum mechanical perspective, a problem known as the quantum oscillator problem. It is an incredibly useful problem to solve, because it can be used to model and understand a lot of the vibrational behaviour of objects ranging from simple diatomic molecules through to crystals and solids. The eigenfunctions of the quantum oscillator have a wave-like nature inside the well with an increasing wavelength and amplitude towards the edges of the potential because the particle moves more slowly and spends more time in the regions near the edge of the potential. The wavefunction decays exponentially outside the well. The energy eigenvalues are equally spaced with En = (n + ) h and a constant level separation of h. A particle can thus move between vibrational states by either absorbing (to move up) or emitting (to move down) a photon of frequency . Applying these ideas to simple molecules such as water, allows you to use photons to excite molecular vibrations increasing the molecules energy. Using microwave photons, you can excite water molecules and warm/cook food. Vibrations in a crystal lattice can behave like wave-particles (just like electrons and photons do) which are called phonons. They have similar properties to other particles in physics and carry an energy h based on their frequency of vibration .

= Brooks/Cole - Thomson

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How your microwave works.

Your microwave exploits this principle to heat food. A microwave oven has a device called a magnetron which produces photons with frequency ~2.45 GHz ( ~ 12.24 cm) that are tuned to the rotational/vibrational spectra of the water molecules in your food. The water molecules absorb the photons one by one and move up the energy levels, increasing the internal energy of these molecules, and thus heating your food.

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How your microwave works.

You can also see this process classically, as the fluctuating electromagnetic field flipping the molecule faster and faster, but you need quantum mechanics to explain why ~ 2.45 GHz is the best frequency to use to excite the vibrations. This also explains why petrol wont heat up in the microwave (its a non-polar molecule, so the EM waves cant couple to the vibrational behaviour), and why putting metals in a microwave is bad (the metal acts as an antenna, absorbing the energy and turning it into large voltages/currents that result in arcing.)

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