Jordan University
College of Science
Chemistry Department
Amman - Jordan
First Semester 2011/2012
Course:
Quantum Chemistry 0333741
Instructor: Prof. Dr. Khader A. Al-Janaideh
Objectives:
Matter and Energy are the components of the universe we are living in. Their
corresponding smallest building units are atoms and photons respectively. Their
motion has been of concern of scientists of physics and chemistry.
Unlike the motion of large particles (undergo continuous motion) which can be
followed by Newton's laws of mechanics, the motion of tiny particles, like electrons
in atoms, molecules and atoms in molecules, etc. (quantized motion) can be followed
by wave or quantum mechanics. Since the photons of electromagnetic radiation (emr)
like : -ray, X-ray, U.V-visible, I.R, microwave, radar waves, radio waves are waves
of different frequencies and/or energies, these waves can be used to follow the
motion of tiny particles like motion of electrons in atoms and molecules and other
kinds of motions present in molecules : As example :
1.
X-ray radiation can be used to follow motion of inner electrons in atoms and
molecules. This leads to X-ray spectroscopy.
2.
U.V.-visible radiation can be used follow motion of valence electrons in atoms
and molecules. This leads to U.V.-Visible spectroscopy.
3.
I.R and microwave radiators can be used to follow vibrational and rotational
motions of molecules respectively. These lead to I.R. and microwave
spectroscopy.
4.
The radar and radio waves are used to follow flip motion of spin of electrons
and protons, respectively. These lead to electron spin resonance (ESR) and
nuclear magnetic resonance (NMR) spectroscopy, respectively.
The field of science that deals with wave motion of systems like electrons, atoms,
molecules, etc. is called wave mechanics or quantum mechanics. Quantum mechanics
has its own postulates and mathematical laws that can be applied to each system
mentioned above in order to follow and understand their motion during transition
from the ground state to the excited state. The energy difference between these states
is simply, E = h which is very small in case of NMR transitions and becomes
large in I.R. and very large in case of U.V.-visible transitions. The energy of these
(ground and excited) states can be found by solving Schrödinger equation, H, = E
(H: is the energy operator,  is the wave function and E is energy) which was derived
from the wave-equation of motion. Each system has its own H and  depending on
the motion under study. Our goal is to obtain H and  and E for each system. To
achieve our goals we will study three models of motions :
1.
2.
3.
Particle in a box model : A model used to study motion of particle on a line
(1-D), on a surface (2-D) and in a space (3-D). These models will be applied to
motion of electrons in conjugated molecules like butadiene and benzene, etc.
The validity of the theoretical calculation results can be checked by comparing
to electronic absorption spectra results.
Rigid rotor model : A model used to study rotation of diatomic molecules
This will lead us to understand rotational spectra (microwave spectra) of
molecules.
Harmonic oscillator (H.O.) model : A model used to study vibration of
diatomic molecules. This will lead us to understand the vibrational spectra (I.R.
spectra) of molecules.
The validity of the theoretical calculation results can be checked by refereeing to
experimental results obtained by spectroscopic measurements. Deviation of real
system as compared to ideal system (models) leads to modification of the model for
purposes of improvement of the calculation results. Sometimes approximation
methods are used to achieve these improvements.
This course is designed in a way to achieve the above goals in a systematic way
according to the following contents :
Content
1.
2.
3.
4.
5.
6.
7.
8.
Mathematical review.
Structure of atom and failure of classical mechanics in explaining experimental
observations like atomic spectra, etc.
Quantum mechanics and the role of contributions of Bohr, Planck, Einstein, de
Broglie, Heisenberg and Shrodinger.
Schrödinger equation and postulates of quantum mechanics (Q.M.).
Application of postulates of Q.M. to various motions :
a.
Particle in a box model.
b.
Rigid rotor model and microwave spectroscopy.
c.
H.O. model and vibrational spectroscopy.
Operators and angular moment (tools of Q.M.).
The electronic structure of atom :
a.
one electron atom : H- and H-like atoms.
b.
many electrons atoms : He-atom etc.
Molecular orbital theory and application to diatomic molecules and molecular
spectroscopy.
References :
1.
2.
3.
4.
Quantum Chemistry by Ira N. Levine 5th Edition. 2000, Prentice-Hall, Inc.
Quantum Chemistry by D. A. McQuarrie 1983.
Molecular quantum mechanics by Peter Atkins and R. Friedman 4th Ed. 2005.
Fundamental of Molecular Spectroscopy by C. N. Banwell, 3rd Ed. 1983.
Evaluation of the Course :
Home works:
:
There will be 6 – 9 problem sets as home work, assignments
You must handle out the solution of problem sets on time. A key
for each problem set will be given on time too.
Exams :
1.
2.
3.
4.
Drop in Quizzes
First Exam.
Second Exam.
Final Exam.
5%
~ 30 %
~ 30 %
40 %