QUANTUM CHEMISTRY AND ITS APPLICATIONS.

Abstract.
In this research paper we will be looking at what is called quantum chemistry and how
quantum mechanics is used to explain phenomenas in chemistry. We will be looking at
how Quantum chemistry came about and its important in the world of science and also
in our world today. We will be looking also at some of its applications.

Key words;

Quantum chemistry, Quantum mechanics, Classical mechanics, Schrodinger Equation,

Bohr's model, Wave function.

Introduction.
Quantum chemistry is a branch of chemistry that applies the principles and equations of
quantum mechanics to the study of molecules, it focuses on explaining the behaviour of
subatomic particles (protons, neutrons and electrons) within an atom with Louis de
Broglie assuming that the subatomic particles behave both like particles and waves.
The origin of quantum chemistry began with the Schrodinger Equation which was
developed in 1926 by Erwin Schrodinger (1888- 1961) an Austrian physicist.

The Schodinger equation is a linear differential equation which describes the form of
the wave function that govern the motion of small particles and it specifies how these
waves are altered by external influences. Its discovery was a significant landmark in the
development of quantum mechanics.

Quantum chemistry applies the basics of quantum mechanics to solve problems in

chemistry, some of the important areas where quantum mechanics is used are organic
chemistry, analytical chemistry, inorganic chemistry and biochemistry.

Quantum chemistry allows scientists to predict the molecular structure and

spectroscopic behaviour of atoms. It also helps scientists to have an idea of the
arrangement of elements in the periodic table, specifically elements sharing similar
electronic structures and similar properties. In this paper we will be looking at the
importance of quantum chemistry and its applications in our lives.
How did Quantum mechanics come about?
In the early twentieth centuary the phrase "classical mechanics'( or sometimes known
as Newtonian mechanics because it is based almost entirely on Issac Newton's laws)
was invented to designate the mathematical physics systems developed by Issac
Newton. It was considered to be the only right and undoubted theoretical science.

However classical mechanics also had its limitations, it could only describe and explain
the motion of macroscopic objects under the influence of forces, but it could not
describe the motion of microscopic objects like the subatomic particles in an atom.

Some new experimental phenomena were observed that could not be explained by
classical mechanics such as photoelectric effect, which is the emission of electrons
when light is shone onto a substance and other phenomena's like the compton effect,
atomic spectrum, heat capacity of solids and black body radiation. The failures of
classical mechanics paved the way for quantum mechanics which provides precise
answers to most real world situations.

Quantum mechanics was developed in two phases, the old quantum theory began
around the 1900's. It began when Max Planck introduces the quanta theory to explain
black body radiation and came up with the Plancks constant. Planck's constant is
significant in this context as it tells us that different atoms and molecules can emit or
absorb energy in discrete quantities determined by the frequency of the radiation. Black
body radiation is a term used to describe the relationship between an object's
temperature and the wavelength of the electromagnetic radiation it emits. Planck
explained that a body that completely absorbs all radiant energy falling upon it reaches
some equilibrium temperature and then emits that energy as quickly as it absorbs it.

In 1905 Albert Einstein applies quanta to explain the photoelectric effect. Then in the
early twentieth centuary the Bohr model of the atom postulates that electrons orbit the
nucleus at fixed energy levels. This follows up to the Louis de Broglie matter wave
theory in 1924 that suggest that all matter have wave-like properties.
Building on the de Broglie's theory the modern quantum mechanics was born in 1925
leading to the discovery of the wave mechanics in matter. In 1926 the Schrodinger
equation was developed, it describes the behaviour of quantum mechanical waves it is
the central to quantum mechanics. The wave is described mathematically by the wave
function, the wave function provides the means of predicting the probability of
measurement results.

Schrodinger was able to calculate the energy levels of hydrogen by treating a hydrogen's
atoms electrons as a classical wave, the calculations reproduced the energy levels of
the Bohr model. The solutions to Schrodingers calculation are distrbutions of
probabilities for electrons positions and locations. Orbitals have a range of different
shapes in three dimensions and the energies of the orbitals can be calculated.

According to Scrodinger electrons have four properties, these properties we know of as

Quantum numbers. The properties are as follows;

1. An orbital designation, indicating whether the particle wave is one that is closer to
the nucleus with less energy or one that is further away from the nucleus with high
energy.

This property is known as the principle quantum number which denotes the energy
level of each orbital. The values of n=1,2,3 and so forth.

2. The shape of the orbital, spherical or otherwise.

This property tells us about the angular momentum of the orbital . The shapes are
denoted by the letters s,p,d and f, with s bearing the number 0, p bearing the number 1, d
bearing 2 and f bearing the number 3. S has a shape of a sphere and P has a shape of a
dumbbell, the other orbitals have more complicated shapes.

3. The inclination of the orbital, determining the magnetic moment of the orbital
around the z-axis.

This property tells us about the magnetic quantum which describes the magnetic
moment of the electron according to its angular momentum along a given axis. It is
denoted with m and a subscript l and bears the values of 0 from the middle orbital and
orbitals to the right bears a positive number while orbitals towards the left bear a
negative number.

4. The spin of the electron.

This property is known as the spin quantum number which tells us about the spin of an
electron whether it is spinning upwards or downwards. It is denoted by m with a
subscript s and bears the value of +1/2 if the electron is spinning upwards and bears
the value -1/2 if the electron is spinning downwards.

The Pauli exclusion theory tells us that no two electrons within an atom have the sme
quantum number. Quantum numbers help us understand the behaviour of electrons in
atoms, its structure and chemical bonding. This helps us to understand chemical
reactivity of atoms and their properties.

The significance of quantum chemistry.

Everything in the universe is made up of matter and matter is made up of atoms which
are made up of protons neutrons and electrons.As we know chemistry is the branch of
science that deals with properties, composition and structure of elements and
compounds. Quantum chemistry helps us to understand what is going on in an atom
and their chemical bonds as mentioned above. By understanding that it helps us to
determine how different molecules function within an organism or within a system.

Applications of quantum chemistry.

Quantum chemistry has a number of applications in various fields of science and
technology. There are a few that will be discussed below.

Quantum chemistry and drug discovery and design.

Drug discovery and design is the inventive process through which potential new
medicines are identified based on the knowledge of biological target. Quantum
chemistry is important in drug discovery because it helps to understand the relationship
within the structure and biological effects of pharmaceutical agents. Quantum
mechanics have been applied to the field of drug designs since the 1960s, helping
medicinal chemists answer questions about the properties of small molecules and
their biological targets, and making sure medicines are safe for consumption. Quantum
chemistry plays an important role in contributing to the advancement of drug discovery.

Solar energy conversions.

Solar technologies convert sunlight into electrical energy either through photovoltaic
(PV) panels or through mirrors that concentrate solar radiation. These light caught
exhibt wave-like properties, once inside the cell it collides with electrons and knocking
them loose and freeing them to create and electric current. Quantum chemistry helps
understand the mechanisms of light absorption, charge transfer and energy
conversions in these devices aiding in the development of more efficient solar energy
technologies.

Material design.

Material design is the process of creating and optimizing materials with specific
properties to meet desired performance. It involves the structure, composition and
properties at the atomic and molecular levels. Quantum chemistry helps valuable
insight into an atoms electronic structure, by predicting material properties, its bonding
and reactivity. By the use of quantum chemistry methods researchers are able to
understand and design materials according to their description and desire.

Computational chemistry.
A branch of chemistry that uses computer simulation to assist in solving complex
chemical problems.Quantum chemistry is the fundamental component of
computational chemistry, providing the theoretical framework for describing chemical
bonding, molecular interactions and spectroscopic properties. By explaining
computational methods based on quantum mechanics. researchers can predict the
behaviour of molecules and materials, leading to advancement in areas of chemistry
and different field.

There are also many other applications that quantum chemistry has but only a few are
explained above. Some other applications of quantum chemistry include; material
science and engineering, atmospheric chemistry, molecular electronics, environmental
studies and a whole bunch of other stuff.

Conclusion.
Quantum mechanics is significant in all fields of science, biology, physics and chemistry.
It helps us to understand the behaviour and motion of tiny particles that make up life on
this planet. Understanding the behaviour of subatomic particles means to understand
their properties and what it does. For instance how electricity came to be, or why some
drugs are safe for us to consume, or creating materials with certain desired properties
and many other applications that come along with the help of quantum mechanics in
chemistry. Chemical technologies enrich the quality of life in many ways by providing
new solutions to problems in health, materials and energy usage. In the future quantum
chemistry might give birth to to many new and more advanced technologies.
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