What is Chemistry?

 Chemistry is a branch of the science that studies structures,

composition and properties of elements or compounds and
their changes and transformations as well as the energy
concerning these changes.

What are Main Branchs of Chemistry?

 Physical Chemistry
 Analytical Chemistry
 Organic Chemistry
 Inorganic Chemistry
 Biochemistry
 What is Quantum Chemistry?
 Quantum chemistry is a branch of chemistry whose primary
focus is the application of quantum mechanics in physical
models and experiments of chemical systems.
 Quantum mechanics, also known as quantum physics or
quantum theory, is a branch of theoretical physics providing a
mathematical description on behavior and kinetics of sub atomic
particles.
 The word "quantum" comes from the Latin alphabet "quantus,"
for "how much." It implies the discrete units of some physical
quantities assigned by the theory.

Quantum chemistry is very important because it can be applied all branches of

chemistry.
The Importance of Quantum Chemistry
 Classical theories can not explain the atomic and
subatomic phenomenon correctly.
 Chemistry naturally studies interactions among
atoms and molecules, so it needs quantum
chemistry to be able to explain these interactions.
 That’s why quantum chemistry can be applied all
branches of chemistry.
Applications Fields of Quantum Chemistry
Physical Chemistry
 Molecular Properties (Geometry of Molecule, bond lengths, angles,
so on.)
 Thermodynamic parameters(U, H, S, G and so on.) (by using
statistical mechanics )
 Intermolecular forces
 Transition State Structures
Applications of Quantum Chemistry
Organic Chemistry
 Finding stability of organic compounds relative to each other
Inorganic Chemistry
 Finding structures and properties of metal complexes and
other inorganic compounds.
 Finding reaction mechanisms of metal complexes.

Analytical Chemistry
 To evaluate the results of spectroscopic methods

Biochemistry
 To predict the structure and properties of biochemical
compounds.
 Finding the mechanisms of biochemical reactions
  Several events that have been observed at the end of the 19th century
cannot be explained by the classical physics laws that explains the
macroscopic events in a perfect way. These unexplainable observations
caused to the birth of quantum mechanics.

Black Body Photoelectric Rutherford's Scattering Compton Wave-particle duality

Radiation Effect experiments Effect (De Broglie Hypothesis)

There are many observations leading to Quantum Chemistry but we will go

through only these five observations. Before going into details of them, it will
be better to check what was known about the light at these times.
 Known Facts About Light Before Quantum Mechanics

 Until the early 1800s it was known that light was made up of tiny
particles that could move very quickly.
 In 1801, with single and double slit experiments, Young obtained very
important findings about wave character of the light.

 In 1806 Maxwell revealed that light was

an electromagnetic wave.

 In 1888, Hertz discovered that radio

waves are generated by accelerated
electric charges.

 Therefore light was accepted as

electromagnetic wave rather than a
particle
 Electromagnetic Radiation (EMR)
Electromagnetic radiation (often abbreviated E-M A4
radiation or EMR) is a form of energy that exhibits
wave-like behavior as it travels through space. EMR has
both electric and magnetic field components, which
oscillate in phase perpendicular to each other and
perpendicular to the direction of energy propagation. In
space (vacuum), all kinds of electromagnetic radiation
moves at the same speed, and this speed is called for
speed of light
c = 299 792 458 m/s
c  3 x 108 m/s

Wavelength(l): The distance between two consecutive points of the same type of
wave is called wavelength. Speed of light is constant, it does not change with wave
length. Its unit is meter im SI. However, wave length of light is generally shown in
nm and Å units.
Slayt 8

A4 hocam elektromanyetik ışıma için yaptığınız tanımın en güzel anlamı (google çeviri iyi çevirmedi bu bakımdan vikipedi kullanıldı)
Armağan; 4.01.2012
 Electromagnetic Radiation (EMR)
Frequency (f): Frequency is the number of
occurrences of a repeating event per unit time. In
SI units, the unit of frequency is the hertz (Hz), 1
named after the German physicist Heinrich
f 
Hertz: 1 Hz means that an event repeats once per

second .
Period (): Period is a time interval that takes a periodic event to
occur. Period is inversely proportional with frequency. In SI units,
unit of period is second (s)
Frequency of electromagnetic radiation(): is the oscillation number in c
unit time and it is shown with  (nu). Its unit is Hz in intenational unit 
system (SI). 
wave number of electromagnetic radiation : is the number of waves in
an EMR per unit time. In SI units, the number of waves electromagnetic 1
radiation is m-1. Generally it is used in cm-1. the wave number is the  
reciproal of the wavelength and it is similar to the spatial frequency. 
  c
 Electromagnetic Spectrum
 The electromagnetic spectrum is the range of all possible frequencies of
electromagnetic radiation.
 EMRs are named according to their frequencies (or wavelengths).
  After given some information about EMR, we can start with the
observations which caused the rise of quantum chemistry in detail.

Black Body Photoelectric Rutherford's Scattering Compton Wave-particle duality

Radiation Effect experiments Effect (De Broglie Hypothesis)

 Before going into Black Body Radiation, we need to talk about the
thermal radiation.
 Black Body Radiation
Thermal Radiation
 All objects in nature emit electromagnetic radiation depending on
their temperature, this radiation is called ‘thermal radiation’.
Black Body Radiation
 A black body is an idealized physical
object that absorbs all incident
electromagnetic radiation, regardless of
frequency or angle of incidence.
 Empty objects having small holes on
them act like Black bodies since all the
EMR are almost entirely absorbed by the
inner walls with successive reflections in
the inner surface of blackbody
 Black body must be the best thermal
emitter because it absorbs whole EMR in
all wave lenghts.
 Depending on the temperature the black
bodies radiation equation is known as
the Stefan-Boltzmann law.
 Stefan-Boltzman Law

Joseph Stefan (1835-1893) Ludwig Boltzman (1844-1906)

The Stefan–Boltzmann law states that the total energy radiated per unit
surface area of a black body per unit time is directly proportional to the
fourth power of the black body's thermodynamic temperature T.

 J
E     5,67 10 8

m2 s K 4
energy radiated per
unit surface area of
a black body per absolute Stefan-Boltzmann
unit time temperature constant
The Stefan–Boltzmann equation give us only the total energy radiated per
unit surface area of a black body per unit time but it can not give
information about wavelength distribution of energy radiated. However, that
how the black body radiation curves changes with temperature is given as
follows.
Black body radiation curves showing peak wavelengths at various
temperatures
• When temperature is constant
the emitted energy passes from
a maxmimum as wavelength
changes.

• As the temperature decreases,

the peak of the blackbody
radiation curve moves to lower
intensities and longer
wavelengths.

• This situtation was formulated

by the German physicist W.
Wien.
 Wien Displacement Law
 There is an inverse relationship
between the maximum wavelength
of the emission of a black body and
its temperature when expressed as a
function of wavelength.

0,2898 cm.K
 max. 
T
Although this equation seems like very simple, it caused to birth of quantum
mechanics because this equation can not be explained with classical physics.
 Rayleigh-Jeans Law
 The Rayleigh–Jeans law attempts to describe the
spectral radiance of electromagnetic radiation at
all wavelengths from a black body at a given
temperature through classical arguments
 The Rayleigh–Jeans law agrees with
According to the experimental results at large wavelengths (or,
equality of RJ equivalently, low frequencies) but strongly
disagrees at short wavelengths (or high
frequencies)
 This inconsistency between observations and
the predictions of classical physics is commonly
known as the ultraviolet catastrophe

 According to the Rayleigh-Jeans equation, when

T wave length is getting shorter, energy density
E  8k 4
goes to infinity. This result is a non-physical
result.

Boltzmann constant

k  1,38  10  23 J s
lim E  
 0
 Max Planck Law
 Planck's law describes the amount of energy emitted
by a black body in radiation of a certain wavelength.

8hc 1 Planck constant

E  hc h  6,626  10 34 J  s
5 (e kT
 1)
Max. Planck 1858 -1947
While Planck was explaining his equation, he
proposed some non-classical assumptions
about nature of black body radiation.

According to Planck; All directional properties are same

Black Body is able to interact electromagnetic

radiation and it is a collection of isotropic
oscillators. Each of oscillator vibrates with 
frequency.
 Planck’s Hypotheses
1. Each oscillator can have only a certain energy. These energies are;
He admitted that energy of black body
En  nh n  1, 2,3,..... oscillators were quantized (non-
classical hypothesis)
h is independent from composition of black body.

2. Emission or absorption can only occur via transition between two

different energy levels. These different energy levels cause to lose hv energy
during emission or absorption.
Planck has spent a large part of his life believing that
his assumptions are wrong and he explained the black h
body radiation by chance. However, we know today,
Planck's constant is a fundamental constant that
associates with discontinuities in Nature, especially in
sub-atomic levels.
The Nobel Prize in Physics 1918 was awarded to
Max Planck "in recognition of the services he
rendered to the advancement of Physics by his
discovery of energy quanta".