The University of Western Ontario

Department of Chemistry

Chemistry 3300g
COMPUTER METHODS IN CHEMISTRY
Course Information
Prerequisites: Chem 2272f, 2281g, 2283g, and the former 2284b
Brief Description: The course provides a hands-on introduction to modern computer-based tools for
solving chemistry problems. Principles of molecular modeling using molecular mechanics and quantummechanical methods are introduced and used to explain and predict molecular structure and properties,
chemical reaction paths, and molecular spectra.
Evaluation: Labs 30%, midterm 30%, final exam 40%
Suggested Reading:
1. E. G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular
and Quantum Mechanics, 2nd ed., Springer, Dordrecht, 2011.
2. C. J. Cramer, Essentials of Computational Chemistry: Theories and Models, 2nd ed., John Wiley
& Sons, Chichester, 2004.
3. T. Engel, Quantum Chemistry and Spectroscopy, 2nd ed., Prentice Hall, New York, 2010.
Detailed Outline
1. Introduction. Computers in chemistry. Molecular structure visualization. Construction of 3D
molecular models. Introduction to the software (WebMO) and structural databases. Other software
tools to be used in the course (SigmaPlot and Maple).
2. Potential energy surfaces. The concept of a potential energy surface (PES). Intermediates and
transition states. Geometry optimization. Thermochemistry and chemical kinetics from PES.
3. Wavefunction-based and density-functional methods. Ab initio wavefunction methods. Basis sets.
Semi-empirical methods. Density-functional techniques. Performance and limitations.
4. Molecular mechanics methods. Modeling the PES by molecular mechanics methods. Force fields
for covalent and noncovalent interactions. Potentials for covalent interactions (stretching, bending,
and torsional). Potentials for nonbonding interactions.
5. Mathematical techniques in chemistry. Matrices, determinants, matrix eigenvalue problems. Experimental data analysis, curve fitting, regression. Numerical integration. Numerical solution of
differential equations.
6. Computational molecular spectroscopy. Principles of infrared, Raman, and rotational spectroscopy.
Frequency calculations from the PES. Simulation of vibrational and rotational spectra.
7. Molecular orbital theory and prediction of molecular properties. Atomic and molecular orbitals.
Calculation of molecular orbitals and their energies. Visualization of molecular orbitals. Frontier
orbitals and chemical reactivity. Electron density, dipole moments, atomic charges, bond orders.

Policies
Missed exams. If you are unable to write the midterm or the final exam due to illness or other serious circumstances, you must provide valid medical or other supporting documentation to the Deans
office as soon as possible and contact your instructor immediately. It is the students responsibility to
make alternative arrangements with their instructor once the accommodation has been approved and the
instructor has been informed. In the event of a missed final exam, a Recommendation of Special Examination form must be obtained from the Deans Office immediately. For further information refer to
https://studentservices.uwo.ca/secure/index.cfm
Exam distress policy. It is the policy of the Chemistry Department and the Faculty of Science that when
a student takes a test or examination, they have deemed themselves fit to do so. Claims of distress or
medical issues after the fact will not be considered for the basis of a grade appeal.
Use of electronic devices. Use of calculators is allowed during all examinations. No other electronic
devices are permitted.
Academic offences. Scholastic offences are taken seriously and students are directed to read the appropriate policy, specifically, the definition of what constitutes a Scholastic Offence, at the following web
site: http://www.uwo.ca/univsec/handbook/appeals/scholastic discipline undergrad.pdf
Accessibility. Please contact the course instructor if you require material in an alternate format or if you
require any other arrangements to make this course more accessible to you. You may also wish to contact
Services for Students with Disabilities (SSD) at 661-2111 x 82147 for any specific question regarding an
accommodation.