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You are on page 1of 4

C. David Sherrill

School of Chemistry and Biochemistry

Georgia Institute of Technology

February 2002

1 Introduction

The harmonic oscillator is extremely useful in chemistry as a model for the vibrational motion

in a diatomic molecule. Polyatomic molecules can be modeled by coupled harmonic oscillators.

The atoms are viewed as point masses which are connected by bonds which act (approximately)

like springs obeying Hookes law. In these notes we will review the classical harmonic oscillator

problem and then discuss the quantum harmonic oscillator.

2 Classical Harmonic Oscillator

Consider two masses m

1

and m

2

at positions x

1

and x

2

, connnected by a spring with spring

constant k. If the rest length of the spring is l

0

, then the two equations governing the motion of

the masses are

m

1

x

1

= k(x

2

x

1

l

0

) (1)

m

2

x

2

= k(x

2

x

1

l

0

). (2)

It will be more convenient to work in terms of (x

2

x

1

l

0

), which is the amount by which the

spring is stretched or compressed from its natural length. Denoting this quantity simply as x, the

equations reduce to

m

1

x

1

= kx (3)

m

2

x

2

= kx. (4)

Subtracting the second equation from the rst gives

m

1

x

1

+ m

2

x

2

= 0. (5)

It will be convenient to introduce the total mass and center of mass coordinates, dened as

M = m

1

+ m

2

(6)

x

cm

=

m

1

x

1

+ m

2

x

2

m

1

+ m

2

, (7)

1

so that we now have

M x

cm

= 0. (8)

This means that the center of mass is not accelerating or decelerating, but is either at rest or

moves with constant velocity; of course this simply reects the fact that there is no external force

acting on the two masses.

Now dividing (3) by m

1

and (4) by m

2

and subtracting the second equation from the rst, we

can obtain

x

1

x

2

= kx

1

m

1

+

1

m

2

. (9)

Since x = x

2

x

1

l

0

, we have x = x

2

x

1

. If we also introduce the reduced mass

=

m

1

m

2

m

1

+ m

2

, (10)

we obtain

x =

k

x, (11)

which is a second-order dierential equation describing the displacement x from the rest length l

0

as a function of time. This can be solved to yield

x(t) = Acos(t) + Bsin(t), (12)

where is dened as

=

(13)

and represents the frequency of oscillation (in rad s

1

) of the oscillator. One could also dene a

frequency in Hertz (s

1

) through = 2.

3 Quantum Harmonic Oscillator

The quantum mechanical version of this harmonic oscillator problem may be written as

h

2

2

d

2

dx

2

+

1

2

kx

2

2

By considering the limiting behavior as x and as x 0, one nds that only certain energies

E

n

yield reasonable solutions (x). The eigenvalues and associated eigenvectors are

E

n

= h

n +

1

2

= h

n +

1

2

, (15)

n

(x) =

h2

2n

(n!)

2

1/4

exp

x

2

2 h

H

n

1/2

x

, (16)

where H

n

are the Hermite polynomials of order n. The Hermite polynomials have a number of

useful properties such as

d

dx

H

n

(x) = 2nH

n1

(x) (17)

H

n+1

(x) = 2xH

n

(x) 2nH

n1

(x) (18)

H

n

(x)H

m

(x)e

x

2

dx =

nm

2

n

n!. (19)

3.1 Units

Absorption or emission of infrared light can cause transitions between energy levels in the harmonic

oscillator. Usually, only transitions between adjacent energy levels (n = 1) occurs with a large

intensity. The frequency of the photon

photon

thus needs to match

h

photon

= E = h. (20)

In this particular case, the frequency of the photon

photon

must be the same as the frequency

of the oscillator. Often,

photon

is measured in wavenumbers (cm

1

) instead of Hertz. Since the

photon obeys c = , the reciprocal wavelength of the photon 1/ can be written as

1

=

c

=

2c

=

1

2c

. (21)

Note that units of cm

1

will result for 1/ if, for example, c is in cm s

1

, k is in J m

2

, and

is in kg. Because of the numerical equivalence between

photon

and , one also frequently

reports in units of cm

1

using the above conversion. Unfortunately, spectroscopists frequently

denote this as , which as we have seen is dened dierently above ( and dier by a

factor of 2). When is reported in cm

1

, this is actually in cm

1

, not the dened above.

One reason for this unfortunate discrepancy in notation is that spectroscopists prefer to use

to refer to fundamental (actually observed) frequencies, which dier from the harmonic (model)

frequencies because the potential wells in diatomic molecules are not strictly harmonic but contain

an anharmonic contribution.

3

What are the units of k? The SI units would be J m

2

, but these are not really natural units

for the very small energies and distances involved in a quantum oscillator. Frequently, these are

reported in mdyn

A

1

. The conversion is

mdyn

A

=

10

8

N

10

10

m

m

m

= 10

2

J

m

2

. (22)

4

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