Course Description

An overview of quantum chemistry ranging from foundational postulates and analytical systems to approximation methods and practical molecular modeling calculations. Postulates of quantum mechanics and applications to model systems relevant to chemistry including the particle in a box, harmonic oscillator, rigid rotor, and hydrogen atom. Approximation methods based on perturbation theory and the variational principle. Principles of computational techniques including basis sets and the Hartree-Fock method. Molecular modeling calculations including geometry optimization, electron density, electrostatic potential, and spectroscopy predictions.

Text

• Molecular Quantum Mechanics, 5th edition (ISBN: 978-0199541423, Oxford University Press, 2010) by Peter W. Atkins and Ronald S. Friedman..
• Recommended: Quantum Chemistry, 2nd edition (ISBN: 978-1891389504, University Science Books, 2007) by Donald A. McQuarrie.

Learning Objectives

The goals of this course are that you will be able to:

• Define operators and apply them to functions
• Evaluate commutators
• Write mathematical expressions in Dirac Bra-Ket notation
• Recall and explain the postulates of quantum mechanics
• Evaluate expectations for given wave functions
• Use the general uncertainty principle to evaluate limits on the simultaneous specification of a pair of quantities
• Explain quantum penetration and tunneling
• Obtain and interpret solutions of the Schrodinger equation for tractable systems including the particle in a box, harmonic oscillator, rigid rotor, and hydrogen atom
• Describe how analytical models help interpret various experimental spectra
• Use perturbation theory to extend the models to more realistic situations
• Describe variation theory and the use of basis sets
• Use Google Colab to run python computer code and to annotate results
• Perform and interpret electronic structure calculations (in gas phase and implicit solvent) for
  • geometry optimization
  • electron density and electrostatic potential
  • thermochemistry
  • spectroscopy - infrared, UV-Vis, and NMR chemical shift
  • transition states

Prerequisite Knowledge

Differential equations (MATH 252), and introductory quantum mechanics (CHEM 344). The Computer Science Requirement (CS 105/110/115) is helpful but not required.

Chemistry 454 / 550 is intended for beginning graduate students and advanced undergraduates who have already taken an undergraduate-level quantum chemistry course. A greater breadth and depth of understanding will be expected than for students taking quantum chemistry for the first time.

Class Format

The class format will be hybrid synchronous. In addition to being in person, most class sessions will be streamed live and also recorded on Zoom.

Classes will include lectures, exercises, presentations, and examinations.

Feel free to raise your hand and ask questions at any time during lecture. Chances are that if you have a question, somebody else will have the same one. At times, I will also ask you questions. If you answer them at least partially correctly, you will earn participation points that count towards your grade.

Most exercises will use Google Colab, which allows you to run computer code, view figures, annotate your results, and save data onto Google Drive, all within a web browser. The exercises run on the classroom computers and will mostly likely work on your personal computer. If you do not complete a exercise during class, you are expected to finish it for homework. If more extensive computing resources are required for your final project, I recommend ACCESS-CI supercomputing resources and can point you to how to obtain access to them.

Some class sessions will feature student presentations about projects. Presentations should make use of prepared slides. You should upload the slides as Powerpoint, Keynote, or PDF document to a folder on Google Drive before class and control them using my computer. Using my computer will make transitions between presenters more seamless. Presenters are expected to be able to present simultaneously in a classroom and via Zoom videoconference. Attendees are expected to be active participants by asking questions and contributing ideas. Both presenters and attendees may use extemporaneous drawings on whiteboards to illustrate thoughts as necessary. Presentations will be recorded on Zoom for members of the class to review.

Examinations will emphasize the material covered in class. They will be open book and open note. I only ask that you do not communicate with each another during these assessments. They should be completed within the allotted time, 75 minutes.

Absences

Attendance at lectures is highly recommended and required to earn participation points (see “Grading”). If you need to miss a lecture for any reason, you should watch the recording online. When I ask questions to the class, try to pause the recording and answer them yourself before moving ahead to the answer. You may have a number of unexcused absences from lectures without directly affecting your grade. However, I strongly discourage you from habitually skipping class. Students who do so often do not pass and rarely do well.

If you need miss a midterm, you should be excused. To be excused for illness or quarantine, you should contact student affairs. They will evaluate the situation and provide me with a recommendation about accommodating your circumstance. To be excused for sports, you should provide me with a note from your coach. If you are excused, we will discuss a way that you can make up for the absence.

Accounts

You should use your IIT Google account to run Google Colab notebooks and store data. If you have and use a personal Google account, you may run out of disk space.

You may but are not required to use ACCESS-CI supercomputers. You will need to let me know you account name so I can provide you access to an allocation. Sign up for an ACCESS-CI account.