Materials Science and Engineering

Pamantasan ng Lungsod ng Maynila

(University of the City of Manila)
College of Engineering and Technology

ESC 223-4 Fundamentals of Material Science and Engineering

ELECTRONIC STRUCTURE AND PROCESSES

Prepared By:
Mercado, Mark Christian I L.
Navarro, Ramon IV P.

Submitted to:
Engr. DenvertPangayao

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Introduction
In studying the electronic structure of a many-electron atom, we shall assume the
existence of a nucleus and the required number of electrons. We shall assume that the possible
electronic orbitals are hydrogen-like if not identical to the hydrogen orbitals. Then we shall
build the atom by adding electrons one at a time, placing each new electron in the lowestenergy orbital available. In this way we shall build a model of an atom in its ground state, or the
state of lowest electronic energy.

ELECTRONIC STRUCTURE

In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic

field created by stationary nuclei. The term encompasses both the wave functions of the electrons and
the energies associated with them. Electronic structure is obtained by solving quantum mechanical
equations for the aforementioned clamped-nuclei problem.
In atomic physics and quantum chemistry, electron configuration is the arrangement of electrons of
an atom, a molecule, or other physical structure. It concerns the way electrons can be distributed in the
orbital of the given system (atomic or molecular for instance).

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Wolfganf Pauli (1900-1958) first suggested this treatment of many electron atoms, and called it
aufbau, buildup process.
The Aufbau principle (from the German Aufbau meaning "building up, construction":
also Aufbau rule or building-up principle) is used to determine the electron configuration of
an atom, molecule or ion. The principle postulates a hypothetical process in which an atom is "built up"
by progressively adding electrons. As they are added, they assume their most stable conditions (electron
orbitals) with respect to the nucleus and those electrons already there.
The aufbau process involves three principles:
1. No electrons in the same atom can be in the same quantum state. This principle is known as
the Pauli Exclusion Principle. It means that no electrons can have the same n, l, m, and s
values. Therefore, one atomic orbital, described by n, l, and m, can hold a maximum of two
electrons: one of spin + and one of spin of -.
We can represent an atomic orbital by a circle and an electron by an arrow:

When two electrons occupy one orbital with spins + and -, we say that their spins are
paired. A paired spin is represented as follows:

2. Orbitals are filled with electrons in order of increasing energies. The s orbital can hold a
maximum of 2 electrons. The three p orbitals can hold a total of 6 electrons, the five d
orbitals can hold 10 and seven f orbitals can hold 14. We must decide on the order of
increasing energies of the levels before we can begin the buildup process.

3. When electrons are added to orbitals o the same energy (such as the five 3d orbitals0, one
electron will enter each of the available orbitals before a second electron enters any one
orbital. This follows Hunds rule, which states that in orbitals of identical energy electrons
remain unpaired if possible.
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The first period

Hydrogen has its only electron in the 1s orbital - 1s1, and at helium the first level is
completely full - 1s2.

The second period

Now we need to start filling the second level, and hence start the second period.
Lithium's electron goes into the 2s orbital because that has a lower energy than the 2p orbitals.
Lithium has an electronic structure of 1s22s1. Beryllium adds a second electron to this same
level - 1s22s2.

Now the 2p levels start to fill. These levels all have the same energy, and so the
electrons go in singly at first.

1s22s22px1

1s22s22px12py1

1s22s22px12py12pz1

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The next electrons to go in will have to pair up with those already there.

1s22s22px22py12pz1

1s22s22px22py22pz1

Ne

1s22s22px22py22pz2

You can see that it is going to get progressively tedious to write the full electronic
structures of atoms as the number of electrons increases. There are two ways around this, and
you must be familiar with both.

The third period

All the second level orbitals are full, and so after this we have to start the
third period. The pattern of filling is now exactly the same as in the previous period,
except that everything is now happening at the 3-level.

Mg

1s22s22p63s2

[Ne]3s2

1s22s22p63s23px23py13pz1

[Ne]3s23px23py13pz1

Ar

1s22s22p63s23px23py23pz2

[Ne]3s23px23py23pz2

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The fourth period
At this point the 3-level orbitals aren't all full - the 3d levels haven't been used yet. But if
you refer back to the energies of the orbitals, you will see that the next lowest energy orbital is
the 4s - so that fills next.

1s22s22p63s23p64s1

Ca

1s22s22p63s23p64s2

There is strong evidence for this in the similarities in the chemistry of elements like sodium
(1s22s22p63s1) and potassium (1s2 2s22p63s23p64s1)
The outer electron governs their properties and that electron is in the same sort of
orbital in both of the elements. That wouldn't be true if the outer electron in potassium was
3d1.

Quantum Numbers
In wave mechanics, every electron in an atom is characterized by four parameters called
quantum numbers. The size, shape, and spatial orientation of an electrons probability density (or
orbital) are specified by three of these quantum numbers. Furthermore, Bohr energy levels separate
into electron subshells, and quantum numbers dictate the number of states within each subshell.

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Principal Quantum Number (n)
It refers to the main energy level of an orbital. It is related to the total energy of the electron in
an atom and can have a value of any positive integer beginning with 1. The number also
represents the radial distance that the region where electron is most likely found extends out
from the nucleus.
2n2 Rule:
the maximum number of electrons = 2n2
Azimuthal Quantum Number ()
It represents energy sublevels and can have values beginning w/ zero and increasing
until the integer n-1 is reached. Furthermore, electron orbital shapes depend on l. For example
s orbitals are spherical and centered on the nucleus. There are three orbitals for a p subshell,
each has a nodal surface in the shape of a dumbbell Axes for these three orbitals are mutually
perpendicular to one another like those of an x-y-z coordinate system; thus, it is convenient to
label these orbitals px, py, and pz. Orbital configurations for d subshells are more complex and
are not discussed here.
Magnetic Quantum Number (m)
It describes the orientation of the orbital in space and can have an integral value from -1
to +1, including 0. Similarly, it can be shown that d subshells have five orbitals, and f subshells
have seven. In the absence of an external magnetic field, all orbitals within each subshell are
identical in energy. However, when a magnetic field is applied, these subshell states split, with
each orbital assuming a slightly different energy
Spin Quantum Number (ms)
Studies reveal that an electron behaves as though it spins about an axis like a toy top.
Experiments show that if an electron is placed in a magnetic field.

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APPLICATION
1. Organic chemistry-the chemistry of carbon compounds (other than simple salts such as
carbonates, oxides, and carbides).

Organic chemistry is a highly creative science in which chemists create new molecules
and explore the properties of existing compounds. It is the most popular field of study
for ACS chemists and Ph.D. chemists.
Organic compounds are all around us. They are central to the economic growth of the
United States in the rubber, plastics, fuel, pharmaceutical, cosmetics, detergent,
coatings, dyestuff, and agrichemical industries, to name a few. The very foundations
of biochemistry, biotechnology, and medicine are built on organic compounds and
their role in life processes. Many modern, high-tech materials are at least partially
composed of organic compounds .
Organic chemists spend much of their time creating new compounds and developing
better ways of synthesizing previously known compounds.

2. Physical chemistry- the branch of chemistry concerned with the application of the techniques
and theories of physics to the study of chemical systems.

Physical chemistry is the study of how matter behaves on a molecular and atomic
level and how chemical reactions occur. Based on their analyses, physical chemists
may develop new theories, such as how complex structures are formed. Physical
chemists often work closely with materials scientists to research and develop
potential uses for new materials.
3. Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum
mechanics in physical models and experiments of chemical systems. It is also called molecular
quantum mechanics.

Quantum chemistry lies on the border between chemistry and physics. Thus,
significant contributions have been made by scientists from both fields. It has a strong
and active overlap with the field of atomic physics and molecular physics, as well as
physical chemistry.
4. Thermo chemistry-the branch of chemistry concerned with the quantities of heat evolved or
absorbed during chemical reactions.

Thermochemistry focuses on these energy changes, particularly on the system's

energy exchange with its surroundings. Thermochemistry is useful in predicting
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reactant and product quantities throughout the course of a given reaction. In
combination with entropy determinations, it is also used to predict whether a reaction
is spontaneous or non-spontaneous, favorable or unfavorable.
Endothermic reactions absorb heat. Exothermic reactions release heat.
Thermochemistry coalesces the concepts of thermodynamics with the concept of
energy in the form of chemical bonds. The subject commonly includes calculations of
such quantities as heat capacity, heat of combustion, heat of formation, enthalpy,
entropy, free energy, and calories.

5. Chemical kinetics is the study and discussion of chemical reactions with respect to reaction
rates, effect of various variables, re-arrangement of atoms, formation of intermediates etc.
There are many topics to be discussed, and each of these topics is a tool for the study of
chemical reactions.
Chemical kinetics includes investigations of how different experimental conditions can
influence the speed of a chemical reaction and yield information about the reaction's
mechanism and transition states, as well as the construction of mathematical models that can
describe the characteristics of a chemical reaction.
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Chemical kinetics deals with the experimental determination of reaction rates from which rate
laws and rate constants are derived. Relatively simple rate laws exist for zero-order reactions
(for which reaction rates are independent of concentration), first-order reactions, and secondorder reactions, and can be derived for others.
6. Chromatography-the separation of a mixture by passing it in solution or suspension or as a
vapor (as in gas chromatography) through a medium in which the components move at different
rates.

7. Spectroscopy- the branch of science concerned with the investigation and measurement of
spectra produced when matter interacts with or emits electromagnetic radiation.

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