3.

012 Fund of Mat Sci: Bonding – Lecture 1 bis

WAVE MECHANICS

Photo courtesy of Malene Thyssen, www.mtfoto.dk/malene/

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Last Time
1. Players: particles (protons and neutrons in
the nuclei, electrons) and electromagnetic
fields (photons)
2. Forces: electromagnetic
3. Dynamics: Newton (macroscopic),
Maxwell (fields), Schrödinger
(microscopic)
4. De Broglie relation λ • p = h

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Homework for Mon 12

• You know by now: 12.5, 13.2, 13.3

• Study: 13.4 and 13.5
•Notes on harmonic oscillator -- Section 14.1 in Mortimer, R. G.
Physical Chemistry. 2nd ed. San Diego, CA: Elsevier, 2000.

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Harmonic Oscillator (I)

Stationary
object

Spring

Mass z

Equilibrium z
position of 0
mass

A mass on a spring. This system can be

represented by a harmonic oscillator.

Figure by MIT OCW.

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
Harmonic Oscillator (II)

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Harmonic Oscillator (III)
Graph of the behavior of a harmonic oscillator
removed for copyright reasons.

See Mortimer, R. G. Physical Chemistry. 2nd ed.

San Diego, CA: Elsevier, 2000, p. 495, figure 14.2.

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 The total energy of the system
• Kinetic energy K

• Potential energy V

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Polar Representation

Diagram of the Argand plane removed for copyright reasons.

See Mortimer, R. G. Physical Chemistry. 2nd ed.

San Diego, CA: Elsevier, 2000, p. 1011, figure B.6.

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 A Traveling “Plane” Wave

r r r
Ψ (r , t ) = A exp[i (k ⋅ r − ωt )]

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
Principle of Linear Superposition

Photo courtesy of Spiralz

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Wave-particle Duality
• Waves have particle-like properties:
– Photoelectric effect: quanta (photons) are exchanged
discretely
– Energy spectrum of an incandescent body looks like a
gas of very hot particles

Diagrams of the photoelectric effect and of a P-N solar cell, removed for copyright reasons.

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Wave-particle Duality
• Particles have wave-like properties:
– Electrons in an atom act like standing waves
(harmonics) in an organ pipe
– Electrons beams can be diffracted, and we can see the
fringes (Davisson and Germer, at Bell Labs in 1926…)

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 When is a particle like a wave ?
Wavelength • momentum = Planck

Image of the double-slit experiment removed for copyright reasons.

↕
See the simulation at http://www.kfunigraz.ac.at/imawww/vqm/movies.html:

"Samples from Visual Quantum Mechanics": "Double-slit Experiment."

λ•p=h
( h = 6.626 x 10-34 J s = 2π a.u.)
See animation at http://www.kfunigraz.ac.at/imawww/vqm/movies.html
Select “Samples from Visual Quantum Mechanics” > “Double-slit experiment”

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
Time-dependent Schrödinger’s equation
(Newton’s 2nd law for quantum objects)

r
h 2
r r r ∂Ψ (r , t )
− ∇ Ψ ( r , t ) + V ( r , t ) Ψ ( r , t ) = ih
2

2m ∂t

1925-onwards: E. Schrödinger (wave equation),

W. Heisenberg (matrix formulation), P.A.M. Dirac
(relativistic)

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
 Plane waves as free particles
r r r
Our free particle Ψ (r , t ) = A exp[i (k ⋅ r − ωt )] satisfies the
wave equation:
r
h 2
r ∂Ψ (r , t ) p 2 h 2k 2
− ∇ Ψ ( r , t ) = ih
2
(provided E = hω = = )
2m ∂t 2m 2m

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
Stationary Schrödinger’s Equation (I)
r
h 2
r r r ∂Ψ (r , t )
− ∇ Ψ ( r , t ) + V ( r , t ) Ψ ( r , t ) = ih
*
2

2m ∂t

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)
Stationary Schrödinger’s Equation (II)

⎡ h 2
r ⎤ r r
⎢− ∇ + V (r )⎥ϕ (r ) = Eϕ (r )
2

⎣ 2m ⎦
3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)