Chemistry 218
Molecular Structure
Fall 2002-2003
R. Sultan
COURSE SYLLABUS

Email: rsultan@aub.edu.lb
Homepage: http://staff.aub.edu.lb/~rsultan/

Lectures: 10 MWF, 101 Chemistry

Textbook: P. W. Atkins, Physical Chemistry, Oxford University Press
(1998), 6th edition + Solutions Manual (Atkins and Trapp) + CD-Rom.
Chem. 218 covers Part 2 (STRUCTURE, Chapters 11-14,16,17).
The CD-Rom summarizes the key ideas, and provides explanations of
common chemical terms, concepts and equations. It presents neat
illustrations. It also gives tools for solving problems and plotting graphs.

Reference Books:
1. I. N. Levine, Quantum Chemistry, Prentice Hall (NJ 1999), 5th edition.
2. D. A. McQuarrie and J. D. Simon, Physical Chemistry: a Molecular
Approach, University Science Books, (CA 1997).

Problems: Problem sets will be distributed throughout the semester (from
Atkins + auxiliary problems). They will also be accessible on the web.
Just follow the track: Courses/Chem. 218.
You must solve all the assigned problems in a gradual manner, i.e. parallel
to the advancement in the course material.
Solutions will be placed on the reserve shelf in the Science Library. Also
check the Electronic Reserve facility under Jafet Library, on the AUB
homepage.

Grading:
2 Quizzes:
Project:
Final Exam:

45% (better grade 25%, lower grade 20%)
15%
40%
Quiz Dates:
Quiz I
Quiz II
Final
Friday November 15, 2002 - 101 Chemistry
Friday January 10, 2003 - 101 Chemistry
To be announced later
1
COURSE CONTENTS
Subject
Section in Atkins
CENTRAL IDEAS IN QUANTUM MECHANICS
further information 4
QUANTUM THEORY
Failures of classical mechanics
Blackbody radiation - Heat capacities
of solids - Atomic and molecular spectra
Wave-particle duality
Photoelectric effect - Electron
diffraction - DeBroglie's relation
11.1
11.2
Dynamics of microscopic systems
Schrödinger equation
Postulates of Quantum Mechanics
Operators and observables
Superposition and expectation values
Uncertainty principle
11.3,4
-11.5
11.5
11.6
QM models of particle motion
Translational motion
Free particle - Particle in-a-box
Tunneling
Vibrational motion Simple harmonic oscillator (SHO)
Rotational motion Particle on-a-ring Quantization of angular momentum
Rotation in three dimensions The vector model
Spin
12.1
12.1,2
12.3
12.4,5
12.6
12.7
12.8
ATOMIC THEORY
Spectrum of the Hydrogen atom
Quantum mechanical interpretation
Atomic orbitals
Quantum mechanical calculations (H-atom)
Spectral transitions - Selection rules
2
13.1
13.2
13.3
Helium atom - Pauli principle
Orbital approximation
Many-electron atoms - Aufbau principle
SCF orbitals
Spectra of complex atoms Quantum defects and ionization limits
Triplet and singlet states
Spin-orbit coupling
Atomic term symbols - Spectral
selection rules
Effect of magnetic field - Zeeman effect
13.4
13.4
13.5
13.6
13.7
13.8
13.9
13.10
MOLECULAR STRUCTURE
H 2 molecule-ion
MO-LCAO treatment - Variation principle
VB Theory – H 2 molecule
Homonuclear diatomic molecules
Classification of molecular orbitals Molecular term symbols
Heteronuclear diatomics
Hybridization
MO’s for Polyatomic systems – Walsh diagrams
Hückel M.O -electron theory
14.4
14.4,7
14.1
14.5
14.6
14.7
14.3
14.8
14.9
ROTATION AND VIBRATION SPECTRA
Features of spectroscopy
Moments of inertia
Rotational energy levels
Spherical top molecules Symmetric tops - Linear molecules
Rotational transitions - selection rules
Harmonic oscillator - vibrational
energy levels
Selection rules
Morse potential - Anharmonicity
Ro-vibrational spectra of diatomic molecules
16.2,3
16.4
16.5
16.6
16.9
16.10
16.11
16.12
ELECTRONIC SPECTRA
Electronic excited states of molecules Spectral transitions Franck-Condon principle
Fates of electronically excited states
3
17.1,2
17.3