Quantum Mechanics

QUANTUM MECHANICS
BRIEF HISTORY
Influenced by Newton, most physicists of the 18th century believed that light consisted of
particles, which they called corpuscles.
In 1800, Thomas Young showed that, if monochromatic light passes through a pair of
slits, the two emerging beams interfere, so that a fringe pattern of alternately bright and
dark bands appears on a screen.
Beginning in 1815, a series of experiments by Augustin-Jean Fresnel of France and
others showed that, when a parallel beam of light passes through a single slit, the
emerging beam is no longer parallel but starts to diverge; this phenomenon is known as
diffraction.
1900 (Planck): Max Planck proposed that light with frequency is emitted in quantized
lumps of energy that come in integral multiples of the quantity : E = h = h
1905 (Einstein): Albert Einstein stated that the quantization was in fact inherent to the
light, and that the lumps can be interpreted as particles, which we now call photons.
1913 (Bohr): Niels Bohr stated that electrons in atoms have wavelike properties
1924 (de Broglie): Louis de Broglie proposed that all particles are associated with
waves, where the frequency and wavenumber of the wave are given by the same
relations we found above for photons, namely E = h and p = hk.
1925 (Heisenberg): Werner Heisenberg formulated a version of quantum mechanics that
made use of matrix mechanics.
1926 (Schrodinger): Erwin Schrodinger formulated a version of quantum mechanics that
was based on waves. He wrote down a wave equation (the so-called Schrodinger
equation) that governs how the waves evolve in space and time
1926 (Born): Max Born correctly interpreted Schrodingers wave as a probability
amplitude.
1926 (Dirac): Paul Dirac showed that Heisenbergs and Schrodingers versions of
quantum mechanics were equivalent, in that they could both be derived from a more
general version of quantum mechanics.
INTRODUCTION AND PRINCIPLES
It was once thought that the motion of atoms and subatomic particles could be
expressed using classical mechanics, the laws of motion introduced in the seventeenth
century by Isaac Newton, for these laws were very successful at explaining the motion of
everyday objects and planets. However, towards the end of the nineteenth century,
experimental evidence accumulated showing that classical mechanics failed when it was
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ENGAY, FRANCO, GUILLANO, GUINHAWA 1
QUANTUM MECHANICS
applied to particles as small as electrons, and it took until the 1920s to discover the
appropriate concepts and equations for describing them.
Quantum mechanics is the science which deals with the behavior of matter and light on
the atomic and subatomic scale. It attempts to describe and account for the properties of
molecules and atoms and their constituentselectrons, protons, neutrons, and other
more esoteric particles such as quarks and gluons.
The word "quantum" is derived from Latin word to mean bundle. Therefore, we are
studying the motion of objects that come in small bundles called quanta. These tiny
bundles that we are referring to are electrons traveling around the nucleus. The
descriptor quantum arises because in contrast with classical mechanics, certain
quantities take on only discrete values.
In quantum mechanics, particles have wavelike properties, and a particular wave
equation, the Schrodinger equation, governs how these waves behave.
PROPERTIES OF LIGHT
In classical physics, light is described as electromagnetic radiation, which is understood

in terms of the electromagnetic field, an oscillating electric and magnetic disturbance that
spreads as a harmonic wave through empty space, vacuum.
Wave travels at a constant speed called the speed of light, c, which is about 3x10^8 m/s.
An electromagnetic field has two components: an electric field that acts on charged
particles and a magnetic field that acts only on moving charged particles.
The electromagnetic field is characterized by a wavelength, , the distance between the

neighboring peaks of the wave and its frequency, v (nu), the number of times per second at which its
displacement at a fixed point returns to its original value.
THE FAILURES OF CLASSICAL PHYSICS
Here are some experimental evidence that showed that several concepts of classical
mechanics are untenable. Observations of the radiation emitted by hot bodies, heat capacities,
and the spectra of atoms and molecules indicate that systems can take up energy only in
discrete amounts.
QUANTUM MECHANICS
A. Black-body radiation
A hot object emits electromagnetic radiation. At high temperatures, an appreciable

proportion of the radiation is in the visible region of the spectrum, and a higher proportion of
short-wavelength blue light is generated as the temperature is raised.
The dependence is illustrated in Figure 1.1, which shows how the energy output varies
with wavelength at several temperatures.
Figure 1.1
The energy distribution in a blackbody cavity at several temperatures. Note

how the energy density increases in the region of shorter wavelengths as the
temperature is raised, and how the peak shifts to shorter wavelengths. The total
energy density (the area under the curve) increases as the temperature is increased
(as T4).
The curves are those of an ideal emitter called a black body, which is an object capable
of emitting and absorbing all frequencies of radiation uniformly.
Physicist Lord Rayleigh - thought of the electromagnetic field as a collection of oscillators of

all possible frequencies
RayleighJeans law - predicts an infinite energy density at short wavelengths. This

approach to infinity is called the ultraviolet catastrophe.
Equation 1

QUANTUM MECHANICS
where (rho), the density of states, is the proportionality constant between d and the energy
density, dE,
k is Boltzmanns constant (k = 1.381 x 10-23 J/K).
Although the RayleighJeans law is quite successful at long wavelengths (low

frequencies), it fails badly at short wavelengths (high frequencies).
Ultraviolet catastrophe - implies that a large amount of energy is radiated in the high-
frequency region of the electromagnetic spectrum
B. The Planck distribution
The German physicist Max Planck studied black-body radiation from the viewpoint of
thermodynamics. In 1900 he found that he could account for the experimental observations by
proposing that the energy of each electromagnetic oscillator is limited to discrete values and
cannot be varied arbitrarily.
Quantization of energy- limitation of energies to discrete values

Equation 2
Planck distribution
This expression fits the experimental curve very well at all wavelengths. The currently accepted
value for h is 6.626 x 10-34 Js.
According to Plancks hypothesis, oscillators are excited only if they can acquire an
energy of at least hv. This energy is too large for the walls to supply in the case of the very high
frequency oscillators, so the latter remain unexcited. The effect of quantization is to reduce the
contribution from the high frequency oscillators, for they cannot be significantly excited with the
energy available.
C. Heat capacities
French scientists Pierre-Louis Dulong and Alexis-Thrse Petit

- In the early nineteenth century, they determined the heat capacities of a number of
monatomic solids
-they proposed that the molar heat capacities of all monatomic solids are the same and
close to 25 J K1 mol1.

QUANTUM MECHANICS
-unfortunately, significant deviations from their law were observed when advances in
refrigeration techniques made it possible to measure heat capacities at low temperatures
Equation 3
Einstein formula
Equation 4
Einstein temperature- a way of expressing the frequency of oscillation of the atoms as a

temperature; a high frequency corresponds to a high Einstein temperature.
Einsteins formula accounts for the decrease of heat capacity at low
temperatures. At low temperatures only a few oscillators possess enough energy to oscillate
significantly. At higher temperatures, there is enough energy available for all the oscillators to
become active.
Equation 5
Debye formula
The poor fit arises from Einsteins
assumption that all the atoms oscillate with the same frequency, whereas in fact they oscillate
over a range of frequencies from zero up to a maximum value. This complication is taken into
account by the Debye formula.
Equation 6
Debye temperature
D. Atomic and molecular spectra
Spectroscopy- the detection and analysis of the electromagnetic radiation absorbed, emitted,
or scattered by a substance
The record of the intensity of light intensity transmitted or scattered by a molecule as a
function of frequency, wavelength, or wavenumber is called its spectrum (from the Latin word
for appearance).
QUANTUM MECHANICS
Figure 1.2 Atomic Spectrum Figure 1.3 Molecular Spectrum
The obvious feature of both is that radiation is emitted or absorbed at a series of discrete
frequencies.
Spectroscopic transition-molecule undergoes a spectroscopic transition, a change of state,

when the Bohr frequency condition is fulfilled.
WAVEPARTICLE DUALITY - joint particle and wave character of matter and radiation.
At this stage we have established that the energies of the electromagnetic field and of oscillating
atoms are quantized. In this section we shall see the experimental evidence that led to the
revision of two other basic concepts concerning natural phenomena. One experiment shows
that electromagnetic radiationwhich classical physics treats as wave-likeactually also
displays the characteristics of particles. Another experiment shows that electronswhich
classical physics treats as particlesalso display the characteristics of waves.
a) The particle character of electromagnetic radiation

The observation that electromagnetic radiation of frequency can possess only the
energies 0, h, 2h, . . . suggests that it can be thought of as consisting of 0, 1, 2, . . .
particles, each particle having an energy h.
E = nh Equation 7
Where
E is energy
n is the number of photons
h is Planck's constant, (h= 6.626 x 10-34 Js)
v is frequency
Photons particles of electromagnetic radiation.

QUANTUM MECHANICS
Photoelectric effect - the ejection of electrons from metals when they are exposed to
ultraviolet radiation.
The experimental characteristics of the photoelectric effect are as follows:

1. No electrons are ejected, regardless of the intensity of the radiation, unless its
frequency exceeds a threshold value characteristic of the metal.
2. The kinetic energy of the ejected electrons increases linearly with the frequency of
the incident radiation but is independent of the intensity of the radiation.
3. Even at low light intensities, electrons are ejected immediately if the frequency is
above the threshold.
Photoelectric effect depends on the ejection of an electron when it is involved in a

collision with a particle-like projectile that carries enough energy to eject the electron
from the metal. If we suppose that the projectile is a photon of energy h, where is the
frequency of the radiation, then the conservation of energy requires that the kinetic
energy of the ejected electron should obey
1 2
m v =hV Equation 8
2 e
Where
is work function
v is velocity
me is the mass of electron
V is frequency
Work Function
- the energy required to remove an electron from the metal to infinity
- the analogue of the ionization energy of an individual atom or molecule
NOTE: Photoejection cannot occur if h < because the photon brings insufficient
energy.
b) The wave character of particles

No significant scientist, however, had taken the view that matter is wave-like.
Nevertheless, experiments carried out in 1925 forced people to consider that possibility.
The crucial experiment was performed by the American physicists Clinton Davisson and
Lester Germer, who observed the diffraction of electrons by a crystal. Diffraction is the
interference caused by an object in the path of waves. Depending on whether the
interference is constructive or destructive, the result is a region of enhanced or
diminished intensity of the wave.

QUANTUM MECHANICS
At almost the same time, G.P. Thomson, working in Scotland, showed that a beam of
electron was diffracted when passed through a thin gold foil. Electron diffraction is the
basis for special techniques in microscopy used by biologists and materials scientists.
The French physicist Louis de Broglie when, in 1924, he suggested that any particle, not
only photons, travelling with a linear momentum p should have (in some sense) a
wavelength given by the de Broglie relation:
h
= Equation 9
p
Where
is wavelength
p is linear momentum
A characteristic
property of waves is
that they interfere
with one another,
giving a greater
displacement where
peaks or troughs
coincide, leading to
constructive
interference, and a
smaller displacement
where peaks coincide
with troughs, leading
to destructive
Figure 1.4 interference (a)
constructive, (b)
destructive).
Electron microscopy - in which a beam of electrons with a well defined de Broglie wavelength
replaces the lamp found in traditional light microscopes.
In transmission electron microscopy (TEM), the electron beam passes through the specimen
and the image is collected on a screen. The samples must be very thin cross-sections of a
specimen.
Resolution: 2 nm
In scanning electron microscopy (SEM), electrons scattered back from a small irradiated area
of the sample are detected and the electrical signal is sent to a video screen. An image of the
surface is then obtained by scanning the electron beam across the sample. The samples must
be dry.

QUANTUM MECHANICS
Resolution: 50 nm
A consequence of these requirements is that neither technique can be used to study living cells
Bohr Atomic Theory
Niels Henrick David Bohr was one of the foremost scientists of modern physics, best
known for his substantial contributions to quantum theory and his Nobel Prize winning
research on the structure of atoms.
In 1913, Bohr proposed a theory for the hydrogen atom based on quantum theory that
energy is transferred only in certain well-defined quantities. Electrons should move around the
nucleus but only in prescribed orbits. When jumping from one orbit to another with lower energy,
a light quantum is emitted. Bohr's theory could explain why atoms emitted light in fixed
wavelengths.
Figure 1.5
Atomic Model
Bohr proposed his quantized shell model of the atom to explain how electrons can have
stable orbits around the nucleus. The Bohr model shows the atom as a small, positively charged
nucleus surrounded by orbiting electrons. He was the first to discover that electrons travel in
separate orbits around the nucleus and that the number of electrons in the outer orbit
determines the properties of an element.
Main Postulates of Bohr Atomic Theory

QUANTUM MECHANICS
1. Electrons revolve around the nucleus in circular path, which are known as "orbits" or
"energy level.
Figure 1.6
2. Energy of an electron in one of its allowed orbits is fixed. As long as an electron remains
in one of its allowed orbit, it cannot absorb or radiate energy.
3. If an electron jumps from lower energy level to a higher energy level, it absorbs a definite
amount of energy.
Figure 1.7
4. If an electron jumps form higher energy level to a lower energy level, it radiates a definite
amount of energy.
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QUANTUM MECHANICS
Figure 1.8
5. Energy released or absorbed by an electron is equal to the
difference of energy of two energy levels. Let an electron jumps
from a higher energy level E2 to a lower energy level E 1.The
energy is emitted in the form of light.
Amount of energy released is given by:
E = E2 E1
Equation 10
E2 E1 = h
Where: h = Plancks constant (6.6256 x 10-34 J.s)

= Frequency of radiant light
6. Spectrum of light emitted from an electron is a line spectrum.

7. Angular momentum of an electron is given by:
nh
Mvr = 2 Equation 11
Where: n = 1, 2, 3
m = mass of electron
v = velocity of electron
r = radius of orbit

QUANTUM MECHANICS
Figure 1.9 Figure 1.10
Limitations of Bohrs Model
Bohr model could not explain those atoms which have more than one electron like
lithium, helium. This model was applicable only for those atoms which have one
electron.
Bohr theory explained only spherical orbits. There was no explanation for elliptical orbits.
This model failed to explain Zeeman Effect and stark effect.
Bohr model could not explain the uncertainty principle of Heisenberg.
Bohr model was not related with classification and periodicity of elements.
By using Bohr atomic model, one cant explain the intensity of spectrum line.
Bohr model could not explain the wave nature of electron. It explained only particle
nature of electron.
The History of Quantum Mechanics
1900 - Max Planck proposed the theory about black body radiation.
1905 - Albert Einstein wrote the paper, "On a Heuristic Viewpoint Concerning the
Production and Transformation of Light," which proposed the idea of energy
quanta dealing with the photoelectric effect.
1913 - Neils Bohr proposed atomic structure theory.
1921 - Max Planck won the Mobel Prize in Physics for his discovery and explanation
of the law of the photoelectic effect.
1922 - Stem-Gerlach Experiment (verified the space quantization theory.
1923 - Heisenberg developed the Heisenberg Uncertainty Principle. Also, Wolfgang
Pauli developed the fourth quantum number - spin number.
1924 - Louis De Broglie published his doctoral thesis which introduced his theory of
electron waves.
1933 - Otto Stern measures the magnetic moment of the proton. Also, Scrodinger
wins the Nobel Prize for his Scrodinger Equation.
1936 - Publishes paper on wave mechanics and Scrodinger Equation.
1940 - Pauli proves Spin-Statistic Theorem.
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QUANTUM MECHANICS
Erwin Scrodinger
In 1926, at the University of Zurich, published a seties of 4 papers
-Wave Mechanics & Scrodinger's Equation
-Solved Quantum Harmonic Oscillation,
-Compared his approaches to Heisenberg
He also conducted the Scrodinger's Cat Thought Experiment in 1935.
Otto Stern and Walter Gerlach

Are famous for their Stern-Gerlach experiment, in which they shot a beam of
silver atoms through a non-uniform magnetic field, showing that the atoms
split up into only 2 bands. This verified the space quantization theory, and
tested whether particles had intrinsic angular momentum
Developed Molecular Ray Method
Demonstrated the wave nature of atoms and molecules
Measured atomic magnetic moments
Max Planck
Emission of light from hot objects (objects appear black before heating)
Interpolated between the laws of Wien and Rayleigh-Jeans
Assumed that energy exists in individual units (discrete bundles)
Werner Heisenberg
Won Nobel Prize in 1932 in Physics for the creation of quantum mechanics,
the application of which has, inter alia, led to the discovery of the allotropic
forms of hydrogen.
He pointed out that it is impossible to know both the exact position and the
exact momentum of an object at the same time. Applying this concept to the
electron we realize that in order to get a fix on an electrons position at any
time, we would alter its momentum.
Invented Matrix Mechanics
Formulated the Copenhagen Interpretation of Quantum Mechanics with Bohr
Proposed Proton-Neutron model of atomic nucleus
Wolfgang Ernst Pauli

Nobel prize in Physics 1945
The exclusion principle (No two electrons may exist in the same
quantum state) provided the reason for electrons in atoms being arranged
in shells with the maximum number of electrons being 2, 8, 18,32, etc., from
the first to the nth shell

QUANTUM MECHANICS
This principle is significant for the fact that it explains why matter occupies
space exclusively for itself and does not allow other material object to pass
through it, at the same time allowing lights and radiation to pass. It states
that two identical fermions may occupy the same quantum state
simultaneously. A more rigorous statement of the principle is that for two
identical fermions, the total wave function is anti- symmetric.
Derived observed spectrum of H2
Proved Spin-Statistics Theorem
Max Planck and Black Body Radiation
Emission of light from hot objects (objects appear black before heating)
How does the intensity of the electromagnetic radiation emitted by a black body depend
on the frequency of the radiation and the temperature of the body?
Interpolated between the laws of Wien and Rayleigh-Jeans
Assumed that energy exists in individual units (discrete bundles)
Plancks Contributions
Equation 12
Formula predicts the spectral intensity of electromagnetic radiation at all wavelengths

from a black body at temperature T
h is Plancks constant which is measured in 6.63x 10-34 J.s

Energy is always emitted or absorbed as a whole number multiple of h (2hv, 3hv)
Planck later simplified this to :
E=hv Equation 13
Where,
E is energy
h is Plancks constant
v is frequency
More about Planck

Basically states that energy is always emitted or absorbed in discrete units, called
quanta (quantized)
Gave the name quantum, which means fixed amount, to the smallest quantity of
energy that can be emitted/absorbed as electromagnetic radiation
Awarded Nobel Prize in Physics in 1918 for this
QUANTUM MECHANICS
This is regarded as the start of quantum physics
Neils Bohr
Introduced his concepts by borrowing ideas from quantum physics (Max Planck) in 1913
Presented a model of atomic structure that still stands true today
Started by assuming that electrons move in circular orbits around the nucleus
Determined that chemical properties of an element are determined by the number of
electrons in its outer shell
More About Bohr
Idea that an electron can drop from a higher-energy level to a lower one, emitting a
photon
Also determined that:
Electron exists a certain distance from the nucleus
Electrons have circular orbits
No energy is given off if an electron stays in one location
Received Nobel prize in 1922 for physics
Flaws
His assumptions about the energy given off when an electron drops to a lower-
energy level only stands true for hydrogen (other elements are too large)
Problem with describing an electron merely as a small particle circling the nucleus
Prince Louis-Victor de Broglie
Won the Nobel Prize in Physics in 1929

Broglie stated that all matter has a wave-like nature
States that any moving particle or object had an associated wave
Created a new field in physics, called wave mechanics, uniting the physics of light and
matter
Broglies Equation
Equation 14
= the particle's wavelength

h= Planck's constant
p= the particle's momentum
m= the particle's rest mass
v= the particle's velocity
c= the speed of light in a vacuum

QUANTUM MECHANICS
Equation used to describe the wave properties of matter, specifically, the wave nature of
the electron
The de Broglie relation shows that the wavelength is inversely proportional to the
momentum of a particle and that the frequency is directly proportional to the kinetic
energy of the particle
Albert Einstein
Won the Nobel Prize in Physics in 1921 for his discovery and explanation of the law of
the photoelectric effect
Widely regarded as one of the greatest physicists of all time
Formulated the theory of relativity and made significant contributions to quantum
mechanics and statistical mechanics
Also famous for formulating E = mc2
The Photoelectric Effect
The photoelectric effect is the emission of electrons from matter upon the absorption of
electromagnetic radiation, such as ultraviolet radiation or x-rays
When light shines on a metal surface, the surface emits electrons
A polished, negatively charged piece of metal such as zinc will lose its charge if it is
exposed to ultraviolet light. This phenomenon is called the photoelectric effect
The photoelectric effect can be modeled by the equation:
Ekin = h f W Equation 15
Ekin = maximal kinetic energy of an emitted electron

h = Planck constant (6.626 x 10-34 Js)
f = frequency
W = work function (the energy required to free an electron from the material)
In 1905, Einstein's work predicted that the energy of the ejected electrons would
increase linearly with the frequency of the light
Quantum Mechanics is a branch of Physical Chemistry dealing with the properties and
structures of atoms and molecules.

QUANTUM MECHANICS
Erwin Schrdinger (1887-1961)

He was an Austrian physicist, born on the 12th of August, 1887 in Erdberg, Vienna
Austria. He was married to Annmarie Bertel and fathered 3 children. He was awarded a noble
prize in 1933 for contributing to the world of science in the field of physical chemistry specifically
in Quantum physics. As a scientist, he presented a number of fundamental results in the
quantum theory; and, one of which is the formulation of the wave equation, more commonly
known as Schrdingers Wave equation. He developed what appeared at first sight to be an
entirely new system of quantum mechanics, and which, because of its use of familiar concepts
related to waves, was much easier for chemists to understand than the systems of Heisenberg
and Dirac.
The Wave Nature of Electrons
- Schrodingers theory was based on the realization that elementary particles such as
electrons have wave properties, just as radiation has particle properties.
SCHRODINGERS WAVE MECHANICS

The wave equation is by far the most widely used mathematical equation in modern
quantum theory. It postulates a non-relativistic wave equation on how electrons move within a
hydrogen atom. The Schrodinger equation is the analog of the second law of motion. In
quantum mechanics, it plays the role of describing the motion and behavior of systems on the
atomic and subatomic level.
Schrodinger equation is a differential equation that provides us with a way to
determine what the wave function is, which in turn gives us information about the behavior of
the system.
For example, if we take the square of the wave function, we will obtain something known
as the probability distribution of the system, which gives us the probability of finding the
system, lets suppose an electron, at some given point in space.

QUANTUM MECHANICS
The Schrodingers
Mechanics
is a is based on
Wave Equation Postulates of Quantum

Mechanics
in terms of the is a
the
Wave Function Time Dependent

Equation
which yields the

which yields a
Probability of Physical
Varibles Time Independent
Equation
used for calculating
Eigenvalues
Schrodinger Equation allows us to determine a value something known as the wave

function. In quantum mechanics, a wave Figurefunction
1.11 is a quantity is used to describe the
displacement of a matter wave produced by a particle. By taking the square absolute value of
the wave function, it allows the determination of the probability of finding the particle at time.

QUANTUM MECHANICS
PROBABILITY AND NORMALIZATION

The wave function represents the probability amplitude for finding a particle at a given point in
space at a given time. The actual probability of finding the particle is given by the product of the
wave function with its complex conjugate (like the square of the amplitude for a complex
function).
( x , y , z , t ) =probability amplitude = probability
Since the probability must be = 1 for finding the particle somewhere, the wave function must be
normalized. That is, the sum of the probabilities for all of space must be equal to one. This is
expressed by the integral
dr=1 Equation 16
Time-Dependent Schrodinger Equation

The time-dependent Schrodinger equation is not something that was derived but
rather was invented by Erwin Schrodinger to explain how systems move on the atomic and
subatomic level. It was then tested extensively through experiments and confirmed to be true.
From the equation, we see that knowing what the wave function looks like at some initial
condition, say at time of zero seconds, allows us to completely determine what the future motion
of the system will look like to the extent that quantum mechanics allows us.
[ h2 2
2
8 m ]
+ E p (x , y , z , t) =
h
2 i t
Equation 17
Time-Independent Schrodinger Equation

For many problems, such as those concerned with the structures of atoms and
molecules, we are not concerned with time dependent wave functions and energies, but with
stationary states which imply that the potential function is time independent. For stationary
states where E p is independent of time the equation 11.82 becomes
[ ]
2
h
2
2 + E p ( x , y , z ) ( x , y , z)=E ( x , y , z ) Equation 18
8 m
which becomes:
^ Equation 19
H =E

QUANTUM MECHANICS
TRIVIA:
Showbiz news!
Erwin Schrdinger had a long, happy, and very open marriage with Annemarie Bertel,
the daughter of his chemistry professor when he was studying at Technical College of Vienna.
He even kept a detailed log of his different and numerous sexual adventures with women he
slept with. This included a teen-aged girl he seduced and impregnated while acting as her math
tutor. He had children by at least three from different mistresses, including a daughter by Hilde
March, the wife of his colleague Arthur March, who was himself a lover of Schrdinger's wife.
He is considered as the Father of Quantum Mechanics
Most notable Awards

1. Nobel Prize for Physics 1933 (with Paul Dirac)
2. Matteucci Medal 1927
3. Max Planck Medal 1937
4. Pontifical Academy of Sciences
5. A crater in the moon was named after him. Its name is the Lunar Crater Schrdinger
(75.0 S; 132.4 E, 312 km. diameter)
6. A main belt asteroid was named after him. Its name is 13092 Schrdinger.
Quantum Mechanical Principles

The information in a wave function
(x, y, z, t), depending of the usual space coordinates (x, y, z) and time t, is called a
wavefunction.
By letting V = 0 in the Schrodinger equation, the resulting equation is,
Equation 20
The solutions of this equation have the form

Equation 21
(a) The probability density

Suppose that B = 0 in the Equation 10, then the wavefunction is simply

QUANTUM MECHANICS
Equation 22
To calculate the probability density,
Equation 23
The square modulus of a wavefunction corresponding to a definite state oflinear momentum is a

constant; so it corresponds to a uniform probability of finding the particle anywhere shows in
Figure 1.12.
Figure 1.12
Suppose that in the wavefunction A = B, the resulting equation is
Equation 24
The probability density now has the form
Equation 25
The probability distribution corresponding to the superposition of states of equal magnitude of

linear momentum but opposite direction of travel shows in Figure 1.13.

QUANTUM MECHANICS
Figure 1.13
The locations where the probability density is zero correspond to nodes in the wave function:
particles will never be found at the nodes.
Node is a point where a wave function passes through zero.

(b) Operators, eigenvalues, and eigenfunctions
Eigenvalue equation is the succinct form of Schrodinger equation
(Operator) (function) = (constant factor) x (same function)
Equation 26
with (in one dimension)
Equation 27
Hamiltonian operator, H - developed by William Hamilton

- an operator that carries out a mathematical operation on the function.
- the operator that corresponds to the total energy of the system, the sum of
the kinetic and potential energies.
When H is denoted by and a constant factor by (lowercase omega), then an eigenvalue

equation has the form
Equation 28
Equation 8
Where, - eigenvalue of the operator

eigenfunction of the operator
The importance of eigenvalue equations is that the pattern

QUANTUM MECHANICS
exemplified by the Schrodinger equation is repeated for other observables, or measurable

properties of a system, such as the momentum or the electric dipole moment.
Energy eigenvalue equation, states that if the physical system has the energy E at the initial
time, then at any subsequent time it will have the same energy. The stationary Schrdinger
equation is the fundamental equation of the microscopic world with definite energies, e.g.
molecules, atoms, nuclei, etc
(c) Hermitian operators
All the quantum mechanical operators that correspond to observables have a very special
mathematical property called Hermitian.
Equation 29
An observable is any physical quantity which can be measured by an experimental procedure,

such as: position, momentum, angular momentum, energy, etc.
An operator is an instruction showing us how to obtain a function g(x) if we know another
function f(x), or the operator maps a function f(x) into another function g(x).
Hermitian operators are enormously important by virtue of two properties:
Their eigenvalues are real

Their eigenfunctions are 'orthogonal'.
To say that two different functions i and j are orthogonal means that the integral (over all
space) of their product is zero:
Equation 30
(d) Superpositions and expectation values

Equation 31
Equation 20 is not an eigenvalue equation,

because the function on the right (sin kx) is different from that on the left (cos kx).
Note: When the wavefunction of a particle is not an eigenfunction of an operator, the property to
which the operator corresponds does not have a definite value.

QUANTUM MECHANICS
Symbolically we can write the superposition as:

= +
Particle Particle
with with
linear linear
momentu momentu
m +k m -k
The two component wavefunctions occur equally in the superposition, half the measurements
show that the particle is moving to the right (px = +k), and half the measurements show that it
is moving to the left (px = k).
= c11 + c22 2 + = k ckk Equation 32
where: ck - numerical (possibly complex) coefficients

k - different momentum states
According to quantum mechanics:

1 When the momentum is measured, in a single observation one of the eigenvalues
corresponding to the k that contribute to the superposition will be found.
2 The probability of measuring a particular eigenvalue in a series of observations is proportional
to the square modulus (|ck|2) of the corresponding coefficient in the linear combination.
3 The average value of a large number of observations is given by the expectation value, , of
the operator ) corresponding to the observable of interest.
The expectation value is the weighted average of a large number of observations of a property.
() = |c1| 2 1 + |c2| 2 2
THE UNCERTAINTY PRINCIPLE
Heisenberg uncertainty principle:
It is impossible to specify simultaneously, with arbitrary precision, both the momentum

and the position of a particle.
Wave packet - sharply localized wavefunction
As the number of wavefunctions in the superposition increases, the wave packet

becomes sharper on account of the more complete interference between the positive and
negative regions of the individual waves.
1
pq
2

QUANTUM MECHANICS
Where: p is the uncertainty in the linear momentum parallel to the axis q

q is the uncertainty in position along that axis
Classical mechanics shows that the position and momentum of a particle could be specified
simultaneously with arbitrary precision.
Quantum mechanics - shows that position and momentum are complementary, and that we
have to make a choice: we can specify position at the expense of momentum, or momentum at
the expense of position.
THE POSTULATES OF QUANTUM MECHANICS

The wavefunction. All dynamical information is contained in the wavefunction for the system,
which is a mathematical function found by solving the Schrdinger equation for the system.
The Born interpretation. If the wavefunction of a particle has the value at some point r, then
the probability of finding the particle in an infinitesimal volume d = dxdydz at that point is
proportional to || 2 d.
Acceptable wavefunctions. An acceptable wavefunction must be continuous, have a
continuous first derivative, be single-valued, and be square-integrable.
The Heisenberg uncertainty principle. It is impossible to specify simultaneously, with arbitrary
precision, both the momentum and the position of a particle and, more generally, any pair of
observable with operators that do not commute.
APPROXIMATION METHOD
VARIATIONAL METHOD
In quantum mechanics, the variational method is one way of finding
approximations to the lowest energy eigenstate or ground state.
This allows calculating approximate (trial) wave functions such as molecular

orbitals.
The basis for this method is the variational principle.
PERTURBATION THEORY
It is related to mathematical perturbation for describing a complicated
quantum system in terms of a simpler one.
The idea starts with a simple system for which a mathematical solution is
known, and add an additional "perturbing" Hamiltonian representing a weak
disturbance to the system.

QUANTUM MECHANICS
Time-independent Perturbation Theory

the perturbation is always present and unvarying:
E = E(O) + E(l) + E(2) + .. .

suppose that the true energy of the system differs from the energy of the
simple system:
Equation 32
First Order Reaction:
Equation 33
Second Order Reaction:
Equation 34
Matrix Element
Equation 35
E(l) as the average value of the perturbation, calculated by using the

unperturbed wavefunction.
Second-order energy represents a similar average of the perturbation, but now the
average is taken over the perturbed wave functions.
Note the following:
1 Because En(0)>E0(0), all the terms in the denominator are negative and,
because the numerators are all positive, the second-order correction is
negative, which represents a lowering of the energy of the ground state.
2 The perturbation appears (as its square) in the numerator; so the stronger
the perturbation, the greater the lowering of the ground-state energy.
3 If the energy levels of the system are widely spaced, all the denominators are
large, so the sum is likely to be small; in which case the perturbation has little

QUANTUM MECHANICS
effect on the energy of the system: the system is 'stiff', and unresponsive to
perturbations. The opposite is true when the energy levels lie close together.
Time-dependent perturbation theory

Perturbation is either switched on and allowed to rise to its final value or is
varying in time.
Many of the perturbations encountered in chemistry are time-dependent.
The most important is the effect of an oscillating electromagnetic field, which

is responsible for spectroscopic transitions between quantized energy levels
in atoms and molecules.
for a molecule to be able to interact with the electromagnetic field and

absorb or emit a photon of frequency v, it must possess, at least transiently,
a dipole oscillating at that frequency.
Equation 36
where (1)(t) is the time-dependent

Because the perturbation arises from the effect of an oscillating electric field
with the electric dipole moment:
Equation 37
where is the frequency of the field and 'E is its amplitude. We

suppose that the perturbation is absent until t = 0, and then it is turned on
the rate of transition, and hence the intensity of absorption of the incident
radiation, is proportional to the square of the transition dipole moment:
Equation 38
The size of the transition dipole can be regarded as a measure of the charge
redistribution that accompanies a transition.
If the disturbance is weak, the physical quantities associated with the

perturbed system (e.g. its energy levels and eigenstates) can be expressed
as "corrections" to those of the simple system.
REFERENCES

QUANTUM MECHANICS
Encyclopedia Britannica. (2016). quantum mechanics | physics. [online] Available at:

https://www.britannica.com/science/quantum-mechanics-physics [Accessed 23 Nov.
2016].
Anon, (2016). [online] Available at:

http://www.people.fas.harvard.edu/~djmorin/waves/quantum.pdf [Accessed 23 Nov.
2016].
Atkins, P. and de Paula, J. (2006). Atkins Physical Chemistry. 8th edition. pp. 243-249


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QUANTUM MECHANICS

INTRODUCTION AND PRINCIPLES

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

In classical physics, light is described as electromagnetic radiation, which is understood

The electromagnetic field is characterized by a wavelength, , the distance between the

THE FAILURES OF CLASSICAL PHYSICS

A hot object emits electromagnetic radiation. At high temperatures, an appreciable

The energy distribution in a blackbody cavity at several temperatures. Note

Physicist Lord Rayleigh - thought of the electromagnetic field as a collection of oscillators of

RayleighJeans law - predicts an infinite energy density at short wavelengths. This

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

Although the RayleighJeans law is quite successful at long wavelengths (low

B. The Planck distribution

Quantization of energy- limitation of energies to discrete values

French scientists Pierre-Louis Dulong and Alexis-Thrse Petit

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

Einstein temperature- a way of expressing the frequency of oscillation of the atoms as a

D. Atomic and molecular spectra

Figure 1.2 Atomic Spectrum Figure 1.3 Molecular Spectrum

Spectroscopic transition-molecule undergoes a spectroscopic transition, a change of state,

a) The particle character of electromagnetic radiation

Photons particles of electromagnetic radiation.

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

The experimental characteristics of the photoelectric effect are as follows:

Photoelectric effect depends on the ejection of an electron when it is involved in a

me is the mass of electron

b) The wave character of particles

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

h is Planck's constant, (h= 6.626 x 10-34 Js)

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

Bohr Atomic Theory

Main Postulates of Bohr Atomic Theory

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO,

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO, 1

Amount of energy released is given by:

Where: h = Plancks constant (6.6256 x 10-34 J.s)

6. Spectrum of light emitted from an electron is a line spectrum.

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO, 1

Figure 1.9 Figure 1.10

Limitations of Bohrs Model

The History of Quantum Mechanics

Otto Stern and Walter Gerlach

Wolfgang Ernst Pauli

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO, 1

Max Planck and Black Body Radiation

Formula predicts the spectral intensity of electromagnetic radiation at all wavelengths

h is Plancks constant which is measured in 6.63x 10-34 J.s

Planck later simplified this to :

More about Planck

This is regarded as the start of quantum physics

More About Bohr

Prince Louis-Victor de Broglie

Won the Nobel Prize in Physics in 1929

= the particle's wavelength

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO, 1

The Photoelectric Effect

The photoelectric effect can be modeled by the equation:

Ekin = maximal kinetic energy of an emitted electron

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO, 1

Erwin Schrdinger (1887-1961)

SCHRODINGERS WAVE MECHANICS

ABANADOR, AGUSTIN, ALAYON, ARELLANO, ARELLANO, CANOVAS, CARANDANG, COLCOL, DELMO, 1

Wave Equation Postulates of Quantum

Wave Function Time Dependent