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Venkat Viswanathan

May 20, 2015

Learning Objectives:

The formulation of classical mechanics in the Lagrangian form as a

preliminary setup for quantum mechanics

Introduction to basic concepts in quantum mechanics, key

differences from the classical concepts.

Example problems to highlight key features of classical and quantum

mechanics, which will also be be exploited further in the statistical

thermodynamics part of this course

Key Concepts:

Lagrangian formulation of classical (Newtonian) mechanics, path of minimal action, quantum mechanical amplitude, path integration,

Schrdinger equation, quantum mechanical modes.

Classical Mechanics

Classical mechanics, also called Newtonian mechanics, is based

Newtons laws of motion which govern the motion of macroscopic

objects. It allows a continuous spectrum of energies and a continuous

spatial distribution of matter. Newtons laws of motion are:

1. First Law When viewed in an inertial reference frame, an

object at rest tends to stay at rest and that an object in uniform

motion tends to stay in uniform motion unless acted upon by a net

external force.

2. Second law An applied force F on an object equals the time rate

of change of its momentum p, leading directly to the equation F =

ma, where m is the mass of the object (independent of time), and a

is the acceleration.

3. Third law For every action there is an equal and opposite reaction

Various mathematical formulations exist for describing motion of

ob- jects in classical mechanics, which are useful in understanding

quantum mechanics. We begin with the Lagrangian formalism, which

is based on the principle of stationary action. The lagrangian,

L, of a particle is defined as the difference between its kinetic energy,

T , and potential energy, V , using generalized coordinates for space, q

= (qx, qy , qz , ....), and time, t, for describing the motion as:

L= TV= m

V (q, t)

(1)

2

q

The action, S, is defined as the integral of the lagrangian between

dq

two given instants of time (where q =d ) as:

S=

t2

L(q, q, t) dt

(2)

t1

the path taken by the system between times t1 and t2, as shown in Fig.

2, is the one for which the action is stationary (no change) to first

order. Mathematically, for indicating a small change, this principle

states:

S = S[q + q] S[q] = 0

(3)

As the end points are fixed at q1 and q2, the perturbation has the

condition q1 = q2 = 0. Using the definition of S as in Eq. (2), we

know what I may appear to the world,

but to myself I seem to have been only

like a boy playing on the seashore, and

diverting myself in now and then finding a smoother pebble or a prettier shell

than ordinary, whilst the great ocean of

truth lay all undiscovered before me."

have:

S[q + q] =

L(q + q, q + q, t) dt

t2

L(q, q, t) + q

L dt

t1

t2

t1

= S[q] +

+ q

t2

t1

(4)

q

+ q

q

q

dt

Figure 2: Motion of a particle from

q1, at time t1 to q2, at time t2 in the

ex- ternal potential V (x, t). Among

the several possible paths in q and t

that the particle can traverse, the one

denoted in red is the classical path that

as: written

S =

t2

L

q

t2

L

+

q

dt =

q

t2

dt (5)

q dt

q

q

q

t1

t1

q. 1

q

The first term in Eq. 5 is zero as q1t = q2 = 0. Therefore, regardless

of q, the path with the minimum action will satisfy the condition:

d L

dt q

L

= 0

(6)

dm2

qdt2 +

V

=0

(7)

V

Defining the force due to the external potential to be F

=

Now,

q

we have V = ma, which is Newtons second law of motion.

mechanics.

Example 1: A free particle

Consider a free particle with 1-D motion along the x axis and the external potential V (x, t) = 0. Therefore, its equation of motion will be:

m

d2 x

(8)

dt2 = 0 x(t) = C1t + C2

Where C1, C2 are constants determined using the initial conditions.

Considering x = 0 at t = 0 and x = v = 0 at t = 0, we get x = vt as

the equation describing the particles motion. This result is in

agreement

with Newtons law of motion.

Example 2: A particle in a harmonic potential field

Consider the same particle as in Exmple 1, but with the external

k 2

poten- tial V (x,

2 t) = x . This will result in an equation of motion as:

dm2

xdt2 + kx = 0

d2x dt2

the other path curves (in purple) are

not taken by the particle.

+ x=0

(9)

.

Where =

describing

the particles motion as:

x(t) = A sin(t) + B cos(t) =

v0

sin(t)

(10)

dx

= v0 cos(t)

(11)

dt

Like the Lagrangian formulation, the Hamiltonian formulation of

classical mechanics describes the the equations of motion, albeit using a

different quantity, H, called the hamiltonian, which is defined as the

sum of the kinetic and potential energies as:

v(t) =

H=T+V =

q + V (q, t)

2

The hamiltonian of the particle in Example 2, would hence be:

1

1 2 2

1

2

2

2

(12)

(13)

2

2

Which is independent

of time. 2

From these two simple examples we infer some key conclusions.

Clas- sical mechanics predicts particle motion to be deterministic, i.e.

the con- ditions of a particle at a given time will chart out its future

trajectory. The Lagrangian formulation teaches us that particle

traverses along a path that action S to be an extremum. A particle

that is free from the influence of any external potential (and thus

forces) will maintain a constant velocity, as proposed by Newtons

first law of motion. Finally, the motion of a particle in a stationary or

time independent potential will be governed by the constraint of

maintaining constant total energy H = T + V , as described by the

Hamiltonian formulation.

Quantum Mechanics

Although classical mechanics is successful when applied for macroscopic

objects, several experimental observations demonstrate the inadequacy

of classical mechanics in treating microscopic phenomena. For example:

1.The Rayleigh-Jeans formula for spectral intensity of black body radiation, which was based on laws of mechanics, electromagnetic theory

and statistical thermodynamics failed for short wavelengths in what

was called as the Ultraviolet Catastrophe. Max Planck later postulated that the oscillating atoms of a black body radiate energy only in

discrete, i.e. quantized amounts which was found to be in agreement

with experimental observations (Fig. 3).

accurately describes black body radiation and resolved the Ultraviolet

Catastrophe (black curve)

double- slit experiment, originally done by Young, brought into

forefront the fact that light and matter can display

characteristics of both classically defined waves and particles.

Young showed by means of a diffraction experiment that light

behaved as waves. He also pro- posed that different colors were

caused by different wavelengths of light (Fig. 4).

3.The photoelectric effect, explained by Albert Einstein, which is

the phenomenon of emission of electrons from a metallic surface that

is subjected to electomagnetic radiation. In case light was only a

wave, the energy contained in one of those waves would depend only

on its amplitude, i.e. on the intensity of the light. Other factors, like

the frequency, should make no difference. However, electron emission

was found to occur at a threshold frequency (not intensity) and the

maximum kinetic energy of the emitted electrons was found to depend

on the frequency of the incident light (Fig. 5).

due to interference of plane waves.

Quantum mechanics shows, that physical processes are not predetermined in a mathematically exact sense. The particle motion is

not restricted to a single path determined by the principle of least

action; instead all the paths, as shown in Fig. 2, have a probability of occurring. We define the probability P (2, 1) of going

from 2 = (q2, t2) to 1 = (q1, t1) in terms of a total amplitude K(2,

1), such

that P (2, 1) = |K(2, 21)| . Using the previously defined quantity,

action S of a particular path, the total amplitude can be considered as

a sum of contributions [q(t)] from each and every path

connecting 1 to 2, such that:

K(2, 1) =

[q(t)]

(14)

all paths

its action as:

2i S[q(t)])

(15)

[q(t)] = C.

h

exp(

Where h = 6.626 1034 J s is Plancks constant, and the constant

C is chosen such that K(2, 1) can be normalized. We saw earlier that

q was one of the several paths chosen by the particle to go from 1

to 2, however, the overall amplitude K(2, 1) includes contributions

from each path, however improbable. Here we introduce the concept

of path

integrals 1 that formally defines the summation over all possible paths

going from 1 to 2 as:

K[2, 1] =

C

12

allpaths

exp(

2i S[q(t)]) d[q(t)]

h

(16)

as a function of the frequency of light,

as observed in the photoelectric effect

All objects are quantum mechanical in nature, i.e. they traverse along

paths with probabilities dictated by the action S of each path. Macroscopic objects that have comparably large masses have actions which

are large when compared to the quanta of action which is h. Therefore,

macroscopic objects posses only one dominant path which determines

their behavior; this path corresponds to the classical path q as

deter- mined by S = 0. While such a formulation smoothly merges into

New- tonian mechanics for macroscopic physical processes, it has far

reaching implications on the interpretation of microscopic physical

processes.

As discussed before, the amplitude K(2, 1) is related to the

probabil- ity of going from 1 to 2. To find the probability of locating a

particle at a location q at time t, we define the wave-packet (q, t) to

give the

2

time-dependent probability distribution P (q, t) = |(q, t)

| . Using the

condition that the probability must be Markovian, we can write:

[q2, t2]

=

(17)

. further details can be found elsewhere 2. The governing equation for

the wave-packet is :

h (q,

t)

2i

h2 2(q, t)

=

t

q 2

+ V (q, t)(q, t)

(18)

82

m

This equation is the famous Schrdinger equation that forms the

basis of most of quantum mechanical calculations. Using r as the

position vector, the same equation can be expressed in 3 dimensions

as:

h

2i (r, t)

+ V (r,

8 2 m

t)

.

(r, t)

(19)

= t

In order to predict the expectation value of energy, we note that the

Hamiltonian operator is:

2

H= 2 + V

8 mof energy, E, as:

Which gives the expectation value

H = E

(20)

(21)

Next, we consider some cases where we consider the primary molecular

behavior of a particle in equilibrium using this equation.

Example 3: Particle in a box

Consider a particle with 1-D motion along the x axis in a box of

length L from x = 0 to x = L.

The external potential is assigned

as V (x, t) = 0

Figure 6: The potential barriers out- side the 1-D box are infinitely large, while the

interior of the box has a con- stant, zero potential.

The governing equation for the particle inside the box is:

h2

d2

2

= E

(22)

8 m dx2

This equation has the boundary conditions = 0 at x = 0 and

at x = L. The equation can be written in the same form as that of

a harmonic oscillator as:

d2

+G =0

Where G2 =

8mE2

h

dx2

. The solution for this system is given

= C1 sin(Gx) + C2 cos(Gx)

(23)

as:

(24)

remaining solution has infinite possibilities because sin(n) = 0 for n

= 1, 2, 3, 4....... The condition for the solution thus results in:

.

8mEn

GnL

(25)

h2

=

This implies:

h2

2

(26)

En =

n

2 8mL2

Using the condition that || has to be normalized, we have C1 =

,

th

quantum

( 2). Hence, the solution for the wave-packet for the

L

n

state of the particle is:

nx

)

(27)

L

L

One can easily extend this to 3-dimensions, which instead of n would

n(x) =

2sin(

result in nx, ny , nz . However, what is more important here is to understand the quantization of the energy levels in terms of n. For varying n,

we get different solutions of the Schrdinger equation in 1-dimension, as

shown in Fig. 7.

Next, we look at the quantum-mechanical analogue of the particle

in a harmonic potential field.

Example 4: The quantum mechanical harmonic oscillator

The vibrational modes of a diatomic molecule can be determined by

con- sidering a single particle in a harmonic potential. Consider a

diatomic molecule with atomic masses m1 and m2. The covalent bond

between the two atoms can be modeled as a harmonic spring with

spring con-

for the first four states, n = 1, 2, 3, 4, in

a one-dimensional particle in a box

atoms, we have the governing equation for the wave-packet as:

h2 d2

+

Where

m m

= 1 2.

m1

2

kx = E

(28)

82 dx2

2

Upon solving this equation, similar to the case in

levels. In general, the nth wave-packet can be described by:

n =

.

n!

2na

Where a4 =

h2

.1/2

.

.

2

. x

exp x 2

2a

H

.

n

(29)

42k

polynomials as H0(u) = 1, H1(u) = 2u, H2(u) = 4u2 2, H3(u) =

8u3 12u for the first four states. Following this procedure, the

of the nth state can be described as:

.

.

1

h

E

=

n

.

n+

2

Where =

k

energy

(30)

2

and n = 0, 1, 2, 3, 4..... are the quantum mechanical

modes of motion. As in the case of classical mechanics, the

characteristic frequency plays an important role in determining the

solutions using the quantum mechanical solutions, as shown in Fig. 8.

for the eigenstates, n = 0 to 7 for the

harmonic oscillator.The horizontal

axis

shows the position x

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