Outline of Section 3

( )
/
, ( ) ( ) ( )
iEt
x t U x T t U x e

= =
Solve the TISE for various 1D potentials

Free particle

Infinite square well

Finite square well

Particle flux

Potential step
Transmission and reflection coefficients

The barrier potential
Quantum tunnelling
Examples of tunnelling

The harmonic oscillator


A Free Particle
2 2
2
d
2 d
E
m x

=
Free particle: no forces so potential energy
independent of position (take as zero)
Time-independent Schrdinger
equation:
Linear ODE with
constant coefficients
so try
exp( ) x =
Combine with time dependence to
get full wave function:
General solution:
Notes
Plane wave is a solution (just as well, since our plausibility
argument for the Schrdinger equation was based on this
assumption).

Note signs in exponentials:
Sign of time term (-it) is fixed by sign adopted in time-
dependent Schrdinger Equation
Sign of position term (ikx) depends on propagation
direction of wave. +ikx propagates towards + while
-ikx propagates towards

There is no restriction on k and hence on the allowed
energies. The states form a continuum.
( )
( )
i kx t
x e
e

=
Particle in a constant potential
2 2
2
d
2 d
V E
m x

+ =
General solutions we will use over and over again
Time-independent Schrdinger
equation:
( )
2
2 2
2 2
2
d
0,
d
m E V
K K
x

+ = =
( )
2
2 2
2 2
2
d
0,
d
m V E
q q
x

= =
Case 1: E > V
(includes free particle with
V = 0 and K = k)
Case 2: E < V
(classically particle can not be here)
Solution:
Solution:
Infinite Square Well
Consider a particle confined to a finite
length a<x<a by an infinitely high
potential barrier
x
No solution in barrier region (particle
would have infinite potential energy).
In the well V = 0 so equation
is the same as before
Boundary conditions:
Continuity of at x = a:
Continuity of at x = -a:
Note discontinuity in
d/dx allowable, since
potential is infinite
V =
V =
V(x)
-a a
0 V =
2 2
2
d
2 d
E
m x

=
General solution:
Add and subtract
these conditions:
Even solution: (x) = (-x)
Odd solution: (x) = -(-x)
Infinite Square Well (2)
Energy
We have discrete states labelled by an integer quantum number
Infinite Square Well (3)
Normalization
Normalize the solutions
Calculate the normalization integral
2
( , ) d N x t x

= +
}
Normalized solutions are
Sketch solutions
Infinite Square Well (4)
Wavefunctions Probability density
Note: discontinuity of gradient of at edge of well.
OK because potential is infinite there.
( ) x
2
( ) x
Relation to classical probability distribution
Infinite Square Well (5)
Classically particle is equally likely to be anywhere in the box
1
( )
2
cl
P x
a
=
so the high energy quantum states are consistent with the classical result when
we cant resolve the rapid oscillations.
This is an example of the CORRESPONDENCE PRINCIPLE.
Quantum probability distribution is
( )
( )
2
2
2
2
1
cos , 1, 3, 5
2
1
sin , 2, 4, 6
2
n
n
n
x x n
a a
n
x x n
a a
t

| |
= =
|
\ .
| |
= =
|
\ .
2 2
cos sin 1/ 2 u u = = But
Energy can only have discrete values: there is no continuum of states anymore. The
energy is said to be quantized. This is characteristic of bound-state problems in quantum
mechanics, where a particle is localized in a finite region of space.

The discrete energy states are associated with an integer quantum number.

Energy of the lowest state (ground state) comes close to bounds set by the Uncertainty
Principle:



The stationary state wavefunctions are even or odd under reflection. This is generally
true for potentials that are even under reflection. Even solutions are said to have even
parity, and odd solutions have odd parity.

Recover classical probability distribution at high energy by spatial averaging.

Warning! Different books differ on definition of well. E.g.
B&M: well extends from x = -a/2 to x = +a/2.
Our results can be adapted to this case easily (replace a with a/2).
May also have asymmetric well from x = 0 to x = a.
Again can adapt our results here using appropriate transformations.
Infinite Square Well (5) notes
Finite Square Well
Now make the potential well
more realistic by making the
barriers a finite height V
0

V(x)
x
-a a
V
0

I II III
Region I: Region II: Region III:
0
Assume 0 E V s s
i.e. particle is bound
Finite Square Well (2)
x a =
Boundary conditions: match value and derivative
of wavefunction at region boundaries:
Solve:
x a =+
Match :
Match d/dx:
Now have five unknowns (including energy) and five equations
(including normalization condition)
Finite Square Well (3)
Cannot be solved algebraically.
Solve graphically or on computer
Even solutions when
( )
tan q k ka =
( )
cot q k ka = Odd solutions when
Finite Square Well (4)
Graphical solution
Even solutions at intersections of blue and red curves (always at least one)
Odd solutions at intersections of blue and green curves
k
0
= 4
a = 1
Sketch solutions
Finite Square Well (5)
Wavefunctions Probability density
Note: exponential decay of solutions outside well
( ) x
2
( ) x
Finite Square Well (6): Notes
Tunnelling of particle into forbidden region where V
0
> E
(particle cannot exist here classically).

Amount of tunnelling depends exponentially on V
0
E.

Number of bound states depends on depth of well,
but there is always at least one (even) state

Potential is even, so wavefunctions must be even or odd

Limit as V
0
:


We recover the infinite well solutions as we should.

0
Solutions at
2
n
k ka
t
=
Example: the quantum well
Quantum well is a sandwich made of two different semiconductors in which the
energy of the electrons is different, and whose atomic spacings are so similar that
they can be grown together without an appreciable density of defects:
Now used in many electronic devices (some transistors, diodes, solid-state lasers)
Electron energy
Position
Material A
(e.g. AlGaAs)
Material B (e.g. GaAs)
Summary of Infinite and Finite Wells
Infinite well Infinitely many solutions

Finite well Finite number of solutions
At least one solution (even parity)
Evanescent wave outside well.
( )
tan q k ka = ( )
cot q k ka =
Even parity solutions
Odd parity solutions
( )
2
0
2
2m
q V E =
2
2
2mE
k =
( )
( )
1
cos , 1, 3, 5
2
1
sin , 2, 4, 6
2
n
n
n
x x n
a
a
n
x x n
a
a
t

| |
= =
|
\ .
| |
= =
|
\ .
Even parity


Odd parity
2 2 2
2
8
n
n
E
ma
t
=
Particle Flux
2 2
exp[ ( )] d d A i kx t x A x e


= =
} }
In order to analyse problems involving
scattering of free particles, need to
understand normalization of free-particle
plane-wave solutions.
This problem is related to Uncertainty Principle:
Momentum is completely defined
Position completely undefined;
single particle can be anywhere
from - to , so probability of
finding it in any finite region is
zero
Conclude that if we try to
normalize so that
2
d 1 x

+ =
}
we get A = 0.
Solutions: Normalize in a finite box
Use wavepackets (later)
Use a flux interpretation
Particle Flux (2)
More generally: what is the rate of change of
probability that a particle is in some region
(say, between x=a and x=b)?
x
a b
*
* *
Pr
d d
b b
ab
a a
d d
x x
dt dt t t
( c+ c+
= + + = + + +
(
c c

} }
Use time-dependent Schrdinger equation:
2 2
2
i ( , )
2
V x t
t m x
c+ c +
= + +
c c
Particle Flux (3)
x
a b
Interpretation:
Flux entering
at x=a
Flux leaving
at x=b
minus
*
*
Particle flux at position
i
( , )
2
x
j x t
m x x
( c+ c+
= + +
(
c c

Note: a wavefunction that is real
carries no current
Pr
ab
d
dt
=
Particle Flux (4)
Check: apply to free-particle plane wave.
# particles passing x per unit time = # particles per unit length velocity
Makes sense:
So plane wave wavefunction describes a beam of particles.
*
*
i
( , )
2
j x t
m x x
( c+ c+
= + +
(
c c

Particle Flux (5): Notes
Particle flux is nonlinear



Time-independent case: replace


3D case,


Can use this argument to prove CONSERVATION OF PROBABILITY.
Put a = -, b = , then
*
*
i
( , )
2
j x t
m x x
( c+ c+
= + +
(
c c

( ) ( )
, with x t x +
x
c
V
c
Pr
( , ) ( , ) ( , ) ( , )
ab
d dN
j a t j b t j t j t
dt dt
= = +
Pr
ab
N =
( )
If 0, then 0
dN
dt
+ = =
and
Potential Step
Consider a potential which rises
suddenly at x = 0:
x
Case 1: E > V
0
(above step)

x < 0, V = 0
Boundary condition: particles only
incident from left
V(x)
0
V
0
Case 1
x > 0, V = V
0

Potential Step (2)
Continuity of at x = 0:
d
Continuity of at 0:
d
x
x

=
Solve for reflection and
transmission amplitudes:
2
,
k K k
r t
k K k K

= =
+ +
Potential Step (3)
Transmission and Reflection Fluxes
*
*
i
( )
2
j x
m x x


( c c
=
(
c c

x < 0 x > 0
1
( ) e
ikx ikx
x e r

= +
2
( )
iKx
x te =
Check: conservation of particles ( )
2 2
1
k q
r t
m m
=
Calculate transmitted and reflected fluxes
(cf classical case: no reflected flux)
Potential Step (4)
Case 2: E < V
0
(below step)

Solution for x > 0 is now
evanescent wave
Matching boundary conditions:
Transmission and reflection amplitudes:
V(x)
0
V
0

Solution for x < 0 same as before
Transmission and reflection fluxes:
This time we have total reflected flux.
Potential Step (5): Notes
Some tunnelling of particles into classically forbidden region even for
energies below step height (case 2, E < V
0
).


Tunnelling depth depends on energy difference


But no transmitted particle flux, 100% reflection, like classical case.


Relection probability is not zero for E > V
0
(case 1). Only tends to zero
in high energy limit, E >> V (correspondence principle again).
( )
0
0
1
,
2
V E
q m V E
=

Rectangular Potential Barrier

Now consider a potential barrier
of finite thickness:
x
a 0
V(x)
I II III
V
0

Boundary condition: particles only
incident from left
Region I: Region II: Region III:
0
Assume 0 E V s s
Rectangular Barrier (2)
0 x =
Match value and derivative of
wavefunction at boundaries:
x a =+
Match :
Match d/dx:
Eliminate wavefunction
in central region:
Rectangular Barrier (3)
Transmission and reflection amplitudes:
For very thick or high barrier:
Non-zero transmission (tunnelling) through classically forbidden barrier region.
Exponentially sensitive to height and width of barrier.
Examples of Tunnelling
Tunnelling occurs in many situations in physics and astronomy:
1. Nuclear fusion (in stars and fusion reactors)
2
0 nucleus
7
( )
Barrier height ~ ~ MeV
4
thermal energies (~keV) at 10
Ze
r
T K
tc
V
Nuclear separation x
Repulsive
Coulomb
interaction
Incident
particles
Strong
nuclear force
(attractive)
Assume a Boltzmann distribution for the KE,


Probability of nuclei having MeV energy is
( )
/ E kT
P E e

1000
e

Fusion (and life) occurs because

nuclei tunnel through the barrier
Examples of Tunnelling
2. Alpha-decay
Distance of -particle
from nucleus
V
Initial -particle
energy
-particle must overcome Coulomb repulsion barrier.
2
2qa
t e

Tunnelling rate depends sensitively on barrier width and height.

Explains enormous range of -decay rates, e.g.
232
Th, t
1/2
= 10
10
yrs,
218
Th, t
1/2
= 10
-7
s.
Difference of 24 orders of magnitude comes from factor of 2 change in -particle energy!
Examples of Tunnelling
3. Scanning tunnelling microscope
STM image of Iodine atoms on platinum.
The yellow pocket is a missing Iodine atom
A conducting probe with a very sharp tip is
brought close to a metal. Electrons tunnel through
the empty space to the tip. Tunnelling current is so
sensitive to the metal/probe distance (barrier
width) that even individual atoms can be mapped.
0
4eV E V ~
( )
0 2
2
2m E V
q

=
( )
1
1 A q

2
2qa
t e

If a changes by 0.01A (~1/100

th
of the atomic size)
then current changes by a factor of 0.98,
i.e. a 2% change, which is detectable
Tunnelling current proportional to
and
so
Vacuum
Material
V
x
Probe
a
Particles can tunnel through classically forbidden regions.
Transmitted flux decreases exponentially with barrier height and width
Summary of Flux and Tunnelling
The particle flux density is
*
*
i
( , )
2
j x t
m x x
( c+ c+
= + +
(
c c

( )
0 2
2
2m E V
q

=
2
2qa
t e

We get transmission and reflection at potential steps.

There is reflection even when E > V
0
.
Only recover classical limit for E >> V
0
(correspondence principle)
( )
( )
0
0
2
,
2
,
k K k
E V r t
k K k K
k iq k
E V r t
k iq k iq

> = =
+ +

< = =
+ +
2 2 2 2 2 2
0 0 0 0
, ( ), ( )
2 2 2
k K q
E E V E V V E E V
m m m
= = > = <
Simple Harmonic Oscillator
0
2 2 2
0
Force
Angular frequency =
1 1
Potential energy ( )
2 2
F kx
k
m
V x kx m x
e
e
=
= =
Example: particle on a
spring, Hookes law
restoring force with
spring constant k:
Mass m
x
Time-independent
Schrdinger equation:
Problem: still a linear differential
equation but coefficients are not constant.
Simplify: change to
dimensionless variable
1/ 2
0
m
y x
e
| |
=
|
\ .
2 2
2 2
0
2
1
2 2
d
m x E
m dx

e + =
V(x)
x
Simple Harmonic Oscillator (2)
2
Suggests we substitute ( ) ( ) exp( / 2) y H y y =
Asymptotic solution in the
limit of very large y:
2
( ) exp( / 2) y y =
Try it:
Equation for H(y):
( )
2
2
2 1 0
d H dH
y H
dy dy
| + =
Simple Harmonic Oscillator (3)
Solve this ODE by the power-series
method (Frobenius method):
0
( )
p
p
p
H y a y

=
=

( )
2
2
2 1 0
d H dH
y H
dy dy
| + =
Find that series for H(y) must terminate for a normalizable solution
Can make this happen after n terms for either even or
odd terms in series (but not both) by choosing
Hence solutions are either even or odd functions (expected on parity considerations)
Label normalizable functions H by the
values of n (the quantum number)
H
n
is known as the nth
Hermite polynomial.
Simple Harmonic Oscillator (4)
EXAMPLES OF HERMITE POLYNOMIALS
AND SHO WAVEFUNCTIONS
( ) ( )
( ) ( )
( ) ( ) ( )
( ) ( ) ( )
2
2
2
2
/ 2
0 0 0
/ 2
1 1 1
2 2 / 2
2 2 2
3 3 / 2
3 3 3
1
2 2
4 2 4 2
8 12 8 12
y
y
y
y
H y y N e
H y y y N ye
H y y y N y e
H y y y y N y y e

= =
= =
= =
= =
0 1 2
, ,
n
N N N N are normalization constants
( )
n
H y
n
y is a polynomial of degree
wavefunction Probability density
High n state (n=30)
Decaying wavefunction tunnels into classically forbidden region
Spatial average for high energy wavefunction gives classical result:
another example of the CORRESPONDENCE PRINCIPLE
Simple Harmonic Oscillator (5)
Wavefunctions
2 2
2 2
0
1
( )
1
2
cl
P x
a x
E m a
t
e
=

| |
=
|
\ .
Summary of Harmonic Oscillator
1) The quantum SHO has discrete energy levels because of the normalization
requirement



2) There is zero-point energy because of the uncertainty principle.



3) Eigenstates are Hermite polynomials times a Gaussian


4) Eigenstates have definite parity because V(x) = V(-x). They can tunnel into the
classically forbidden region.


5) For large n (high energy) the quantum probability distribution tends to the classical
result. Example of the correspondence principle.


6) Applies to any SHO, eg: molecular vibrations, vibrations in a solid (phonons),
electromagnetic field modes (photons), etc
0
0
2
E
e
=
0
1
, 0,1, 2, 3
2
n
E n n e
| |
= + =
|
\ .
2
( ) ( ) exp( / 2) y H y y =
Example of SHOs in Atomic Physics:
Bose-Einstein Condensation
87
Rb atoms are cooled to nanokelvin temperatures in a harmonic trap. de Broglie
waves of atoms overlap and form a giant matter wave known as a BEC. All the atoms go
into the ground state of the trap and there is only zero point energy (at T=0). This is a
superfluid gas with macroscopic coherence and interference properties.
Signature of BEC phase transition:
The velocity distribution goes from classical Maxwell-Boltzmann form to the distribution
of the quantum mechanical SHO ground state.
Example of SHOs: Molecular vibrations
VIBRATIONAL SPECTRA OF MOLECULES
Useful in chemical analysis and in astronomy
(studies of atmospheres of cool stars and interstellar clouds).
SHO very useful because any potential is approximately parabolic near a minimum
V(x)
Nuclear
separation x
H2 molecule
SHO levels
H H
x