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Lecture 10: The time-independent Schrdinger eqn.

Solution to the homework problem Operators and observables General theorem for operators and expectation values Eigenfunctions and Eigenvalues Back to the Schrdinger equation Separation of variables Solving the time differential equation The meaning of the time d.e. solution Back to the spatial d.e. Some definition The rules for wavefunctions
PHYS2040 Lecture 10 Time-indep. Schrdinger Eqn. PHYS 2040 Quantum 16/4/2008 Physics 12:48 PM Updated:

A homework problem for you!

Suppose we have a particle in a box of width a, with (x,t) = Acos(x/a)eiEt/h for a/2 < x < a/2, and (x,t) = 0 elsewhere, find the expectation values of x and p. Some of you will notice something strange here, namely that this should violate the uncertainty principle because we know the expectation values of x and p are zero and therefore we know both within an uncertainty that gives xpx ~ 0. But this isnt quite true. Statistically, the fluctuations about an average are actually given by the root mean square of the value, and so:

p =

p2

and

x = x 2

So for homework, I want you to calculate the expectation values of x2 and p2 following the working earlier, and then show that the system weve just looked at in our example obeys the uncertainty principle. Also, since E = p 2 / 2m calculate the minimum expected kinetic energy of the particle inside the box. You may also wish to calculate the expectation energy of the system too, if you want a challenge. So lets solve this now.

PHYS 2040 Quantum Physics

Homework solution

Suppose we have a particle in a box of width a, with (x,t) = Acos(x/a)eiEt/h for a/2 < x < a/2, and (x,t) = 0 elsewhere, find the expectation values of x2, p2, E (using both p2/2m and directly calculating the expectation value), and show that the Heisenberg uncertainty principle is still obeyed. So lets start with:

x = x 2
a/2

x 2 = * ( x, t ) x 2 ( x, t )dx =

a / 2 a/2 2

A cos

x
a

e +iEt / h x 2 A cos
2

x
a
a/2

e iEt / h dx x 2 cos 2

=A

a / 2
2 a = 2A 3 /2

x cos

x
a

dx = 2 A
2

x
a

dx

change of variable gives:

a
0

cos

x x
d a a

we can look this integral up in a table or do it with a computer (e.g., maple)

a3 2 1 x =A 2 4 6
2 2

now we need A

PHYS 2040 Quantum Physics

Homework solution

Suppose we have a particle in a box of width a, with (x,t) = Acos(x/a)eiEt/h for a/2 < x < a/2, and (x,t) = 0 elsewhere, find the expectation values of x2, p2, E (using both p2/2m and directly calculating it), and show that the Heisenberg u.p. is still obeyed. To get A, we need to do a normalisation:

1 = * ( x, t ) ( x, t )dx =

a/2

a / 2 a/2
2

A cos

x
a
2

e +iEt / h A cos dx = 2 A

x
a
2

e iEt / h dx cos 2

=A

a / 2

cos

x
a

a/2

x
a

dx

change of variable gives: and so:

a = 2A
2

/2

cos 2

x x
d a a

a 2A =1 4
2

or

2 A= a

and

a2 2 2 x = 1 = 0 . 033 a 2 2 6
2

PHYS 2040 Quantum Physics

Homework solution

Suppose we have a particle in a box of width a, with (x,t) = Acos(x/a)eiEt/h for a/2 < x < a/2, and (x,t) = 0 elsewhere, find the expectation values of x2, p2, E (using both p2/2m and directly calculating it), and show that the Heisenberg u.p. is still obeyed. Now for:

p =

p2
2 a/2

2 2 2 p = h * ( x, t ) 2 ( x, t )dx = h 2 x a

a / 2
2 a/2

A cos

x
a

e +iEt / h A cos

x
a

e iEt / h dx

= h2 a
So: and since:

a / 2

* ( x, t ) ( x, t )dx
p2 = h a
h h = 0.57h 2 a

p2 = h a
x = x = 0.033a = 0.18a
2 2

and

p =

then

xp = 0.18a

PHYS 2040 Quantum Physics

Homework solution

Suppose we have a particle in a box of width a, with (x,t) = Acos(x/a)eiEt/h for a/2 < x < a/2, and (x,t) = 0 elsewhere, find the expectation values of x2, p2, E (using both p2/2m and directly calculating it), and show that the Heisenberg u.p. is still obeyed. Finally:

x x E = ih * ( x, t ) ( x, t )dx = ih A cos e +iEt / h A cos e iEt / h dx t a a t a / 2


a/2

iE = ih * ( x, t ) ( x, t )dx = E h a / 2
a/2

A trick question! We cant take this further until we solve the Schrdinger equation Im afraid, but I wanted you to see where this led, because taking the other route

2h 2 h 1 2 = E = p / 2m = 2 a 2m 2ma
2

which is the minimum energy that we obtain when we solve the Schrdinger equation for a particle in a box potential next week!

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Operators and Observables



An observable is any property of a particle or system that can be measured. So, for example, x, p, E, t, v are all observables but , for example, isnt. In quantum mechanics, we associate an operator with each and every observable. Some are simple linear operators (e.g., a constant or a simple variable, for example x or t), some are differential operators (e.g., an operator that involves a derivative, for example, p = ih /x or E = ih /t), and some are more complex, for example, integral operators. An expectation value can be associated with any operator or observable, in fact, we have a general theorem: If f(x,p,t) is any dynamical quantity which is a function of x, p, and possibly t, useful in describing the state of motion of the particle associated with the wavefunction (x,t), then its expectation value f ( x, p, t ) is given by:

f ( x, p, t ) = * ( x, t ) f op ( x,ih

, t ) ( x, t )dx x

(10.1)

where the operator fop(x,-ih/x,t) is obtained from the function f(x,p,t) by everywhere replacing p by ih/x.
PHYS 2040 Quantum Physics

General theorem of operators & expectation values


If f(x,p,t) is any dynamical quantity which is a function of x, p, and possibly t, useful in describing the state of motion of the particle associated with the wavefunction (x,t), then its expectation value f ( x, p, t ) is given by:

f ( x, p, t ) = * ( x, t ) f op ( x,ih

, t ) ( x, t )dx x

(10.1)

where the operator fop(x,-ih/x,t) is obtained from the function f(x,p,t) by everywhere replacing p by ih/x.

Some of you will be thinking, but hes forgotten the energy. I havent, because I can always write that as p2/2m + V(x,t), which is amply covered by f(x,p,t) above. We have something quite remarkable here. The wavefunction actually carries a massive amount of information, more than just the probability density P(x,t) = *(x,t)(x,t), it also contains through Eqn. 10.1, the expectation value of the position x, the potential energy V, the momentum p, the total energy E, and, in general, the expectation value of any dynamical quantity f(x,p,t). In fact, the wavefunction contains all the information that the uncertainty principle will allow us to know about the associated particle. Very useful, very powerful!
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Eigenfunctions and Eigenvalues

Suppose I take an operator and operate it on an operand F(x). If the result is:

F ( x) = aF ( x) A

(10.2)

where a is a constant, then F(x) is called an eigenfunction of the operator , and a is called its corresponding eigenvalue. Eqn 10.2 itself is what is known as an eigenvalue equation or eigenvalue problem. This terminology is purely historical, with the first part eigen, being german for characteristic. n.b., operators can be tricky, they sometimes appear with a hat (), an overbar ( A), or just A, in which case youll have to guess that they are an operator by context.

Quantum mechanics is all about eigenvalue equations, the most important one turns out to be the Schrdinger equation itself:

H ( x) = E ( x)

where:

h2 d 2 H = + V ( x) 2 2m dx

(10.3)

H is an operator representing the total energy of the system and is known as the Hamiltonian for the system. You will learn more about this in your mechanics courses, possibly along with its cousin called the Lagrangian.
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The rules for wavefunctions



1. In order for all this to work, the wavefunction solutions must be mathematically wellbehaved, otherwise we wont get sensible/meaningful answers for the other physical quantities like energy, momentum, position, etc. There are three rules that a wavefunction (x) and its derivative d(x)/dx must obey in order to be well-behaved. Both (x) and d(x)/dx must be finite for all x: If this isnt true, then other parameters such as energy and momentum arent necessarily finite, which we cant have. Also, unless (x) is everywhere finite, we cant possibly obey the normalisation condition unless x = 0 in which case we violate the Heisenberg uncertainty principle. Both (x) and d(x)/dx must be single valued for all x: This one is pretty simple, its the same reason why most functions we deal with in maths need to obey the same rule. If a function has two values for a particular x, then which one do you choose? We can get into some serious problems if we break this rule, one example is, a particle having two possible probabilities for being found in a particular location.

2.

More than one value for , so which is it?

Not allowed

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The rules for wavefunctions

3. There are three rules that a wavefunction (x) and its derivative d(x)/dx must obey in order to be well-behaved. Both (x) and d(x)/dx must be continuous for all x: If the wavefunction isnt continuous, then there is either some point where it has no defined value, or has two possible values, in which case it violates rule 2. We can get into some serious problems if we break this rule also, for example, what is the probability of finding the particle in the discontinuous region? Does it vanish?

What value does take here?

Not allowed

We will find in the coming weeks, that all wavefunction solutions that we obtain, obey these three rules.
PHYS 2040 Quantum Physics

Back to the Schrdinger equation



Last week, we first developed the Schrdinger equation as a general theory for quantum mechanics based on four assumptions and a known solution where the potential is constant and the force is zero. We also looked closely at the probabilistic aspect of the wavefunction, in particular its use as a weighted average for obtaining the expectation value of particular dynamical variables, which also led us back to the Schrdinger equation, given below:

( x, t ) h 2 2 ( x, t ) + ( , ) ( , ) = h V x t x t i 2m x 2 t

(8.16)

Were now at the point where wed like to be able to put in some general potential V and obtain wavefunction solutions that allow us to predict the behaviour of a system containing that potential. But the difficulty is, Eqn. 8.16 is a partial differential equation, one that is actually rather difficult to solve except in certain cases where V makes our lives easy for some reason. So today, I want to do some work on the Schrdinger equation with the view of finding a version thats easier to solve but still applicable to most systems that we want to understand.
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Back to the Schrdinger equation

Equation 8.16 is known as the time-dependent Schrdinger equation, because it contains functions and derivatives of the time t.

( x, t ) h 2 2 ( x, t ) + ( , ) ( , ) = h V x t x t i 2m x 2 t

(8.16)

But much of the time, well be dealing with static systems, where the kinetic, potential and total energy are functions of x only and dont vary as a function of time. Hence if we can arrive at a time-independent version of Schrdingers equation to use in such cases, we will have a much easier time of getting the wavefunction solutions, because theres one less variable to worry about. To do this, we will use a technique known as separation of variables, to obtain the time-independent Schrdinger equation:

h 2 d 2 ( x) + V ( x) ( x) = E ( x) 2 2m dx
which has wavefunction solutions (x) that are functions only of x.

(10.3)

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Separation of variables

If we want to get rid of t and keep x, we need to take a slight leap of faith, and assume that solutions of the form below exist for the Schrdinger equation.

( x, t ) = ( x) (t )

(10.4)

We will then substitute such solutions into the Schrdinger equation and see what happens. If our assumed form above is invalid, we will soon find out, but it turns out that they do work, provided that the potential energy does not depend explicitly on t. So if we substitute the solution in Eqn. 10.4 into the Schrdinger equation 8.16, then we get:

( x) (t ) h 2 2 ( x) (t ) + ( ) ( ) ( ) = h V x x t i 2m x 2 t 2 ( x) (t ) 2 ( x) d 2 ( x) = (t ) = (t ) 2 2 dx 2 x x

(10.5)

Considering the first term containing the second derivative in x: (10.6)

note that we can go from to d (partial to total derivative) because depends only on x now.
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Separation of variables

Similarly for the last term containing the first derivative in t:

d (t ) ( x) (t ) (t ) = ( x) = ( x) t t dt
Therefore, we have:

(10.7)

h2 d 2 ( x) d (t ) (t ) + = h V ( x ) ( x ) ( t ) i ( x ) 2m dx 2 dt
If we now divide both sides of the equation by (x)(t), we obtain:

(10.8)

1 h 2 d 2 ( x) 1 d (t ) ( ) ( ) + = h V x x i 2 2 m dx (t ) dt ( x)

(10.9)

Note that the right hand side of Eqn 10.9 doesnt depend on x, and the left side doesnt depend on t. Consequently their common value doesnt depend on either x or t. In other words, the common value must be a constant, which for the moment well call G, which leads to two equations
PHYS 2040 Quantum Physics

Separation of variables

Note that the right hand side of Eqn 10.9 doesnt depend on x, and the left side doesnt depend on t. Consequently their common value doesnt depend on either x or t. In other words, the common value must be a constant, which for the moment well call G, which leads to two equations

1 h 2 d 2 ( x) + V ( x ) ( x ) =G 2 ( x) 2m dx G = ih 1 d (t ) (t ) dt

(10.10a)

(10.10b)

The constant G is called the separation constant.

Lets stop for a second and consider what it is that weve done here. Weve converted a single partial differential equation in two variables (hard to solve) into a pair of ordinary differential equations each with one variable (easy to solve). These equations are coupled in the sense that they both contain the same constant G, but this type of coupling doesnt lead to any difficulty in solving the two equations.
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Solving the time differential equation

Solving the time differential equation (d.e.) is pretty easy, we do it like any other d.e., we take an educated guess at the solution, and tweak it until we get the right solution. Eqn. 10.10b becomes:

d (t ) iG = (t ) dt h

(10.11)

Its clear that the solution here must have a derivative thats equal to the original function times a constant theres one thing we know that can do this, an exponential. So lets take a guess at the solution as:

(t ) = et
d (t ) = et = (t ) dt

(10.12)

where is a constant we need to determine. The next step is to apply the solution and see what happens: (10.13)

hence its clear that = iG/h, and the solution is:

(t ) = e iGt h
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(10.14)

The meaning of the time d.e. solution

The solution given in Eqn. 10.10, being a complex exponential, can also be written as:

(t ) = e

iGt h

Gt Gt Gt Gt = cos i sin = cos 2 i sin 2 h h h h

(10.15)

which is an oscillatory function of time with frequency f = G/h.

But according to the de Broglie relations, which are a fundamental assumption of all of this work so far, f = E/h, so this means that:

G=E
and that:

(10.16) (10.17)

(t ) = e

iEt / h

and finally:

( x, t ) = ( x)e iEt / h

(10.18)

This time dependence is just the same as we have for a free particle. But remember also, that if we calculate *(x,t)(x,t) then this term cancels out, so we see no time dependence in the probability density in this case. Hence the solutions of the timeindep. Schrdinger equation are usually called stationary states.
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Back to the spatial d.e.

Coming back to the other differential equation:

1 h 2 d 2 ( x) + V ( x ) ( x ) =G 2 ( x) 2m dx
if we now use our result G = E and multiply both sides by (x), then:

(10.10a)

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

(10.3)

which is the time-independent Schrdinger equation that we were seeking earlier.

Were not going to solve this equation today, because the solution depends on V(x), and as we will see, there are a large number of different forms of V(x) that we could choose, many of which are quite useful practically/technologically. We will look at a number of these solutions in the coming weeks. Note, we can get this through the same plausibility argument we used in Lecture 8 if youre interested, you can find this on p154/155 of E&R (Example 5-11). But before we get to solving the time-indep. Schrdinger equation, lets spend a little time considering some definitions and what is/isnt allowed in a wavefunction (x).
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Summary

The time-dependent Schrdinger equation, as we arrived at it in Lectures 8 and 9, is a partial differential equation in two variables x and t, which makes it rather difficult to solve expect in a few special cases that lend themselves to simple answers. Much of the time, the potential energy V is independent of time t, and is simply a function of x. In this case, we can use a process known as separation of variables to convert the time-dependent Schrdinger equation into two ordinary differential equations one as a function of t and the other as a function of x. The differential equation as a function of t, gives a solution (t) = exp (iEt/h), which is the same solution we get for a free particle, as wed expect because the potential is independent of time. This solution, for a Gaussian wavepacket, simply describes the dispersion of the wavepacket over time. The differential equation as a function of x is known as the time independent Schrdinger equation, which is much easier to solve than the time-dependent version. We will look at solving this equation for various potentials V(x) in coming weeks. There are some mathematical rules that a wavefunction must obey in order to get sensible and meaningful results. The wavefunction (x) and its first derivative d(x)/dx must be finite, single valued and continuous over all x.

= Brooks/Cole - Thomson

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