U of I

So Hirata

Marvin T. Schmidt Professor
Department of Chemistry

Noyes Laboratory 355F
600 S. Mathews Ave.
Urbana, IL 61801-3364

Tel: (217) 244-0629
Fax: (217) 244-3186
Email: sohirata@illinois.edu

CHEM 442 Physical Chemistry I
Quantum Chemistry & Spectroscopy
Fall 2022
Syllabus

Location: Noyes 161
Period: August 22 – December 7, MWF 10:00 – 10:50 AM
Final exam: December 15, 8:00 – 11:00 AM @ Noyes 161

Moodle: https://learn.illinois.edu/ (for dissemination of grades and for sending annoucements only)

Instructor: So Hirata
Email: sohirata@illinois.edu
Office hours: 12 noon – 1 PM @ Noyes 355F

Teaching assistant: Matthew Cloyd
Email: cloyd4@illinois.edu
Office hours: TBD

Required text: None

Recommended text: P. Atkins and J. de Paula, “Physical Chemistry,” any edition

Additional text for further study:
J. J. Sakurai and J. Napolitano, “Modern Quantum Mechanics,” second edition
J. J. Sakurai, “Advanced Quantum Mechanics”
J. Freund, “Special Relativity for Beginners: A Textbook for Undergraduates”
D. P. Craig and T. Thirunamachandran, “Molecular Quantum Electrodynamics”
A. Szabo and N. S. Ostlund, “Modern Quantum Chemistry: Introduction to Electronic Structure Theory”
S. Tomonaga (translated by T. Oka), “The Story of Spin”
K. Bird and M. J. Sherwin, “American Prometheus: The Triumph and Tragedy of J. Robert Oppenheimer”

Prerequisites: CHEM 204 or 222; MATH 225 or 415; PHYS 211, 212 or 214

Recommended: MATH 285

Objectives: CHEM 442 is the first of the two-term sequence of Physical Chemistry, CHEM 442-444. It covers quantum mechanics in relation to atomic and molecular electronic structure and spectroscopy. The objective is the mastery of basic principles, numerical techniques, and applications of quantum chemistry, molecular point-group symmetry, and the theory of rotation, vibration, and electronic spectroscopies as well as electron spin and nuclear magnetic resonance spectroscopies.

This will be an inverted course. All lectures are recorded and made available online along with the powerpoint presentations below. Students are expected to view these at home and in advance. In each class, a set of problems on the day’s lecture topic (see below for the tentative schedule) is handed out to students, who solve them either individually or in teams. In the next class, randomly selected students are asked to present and explain their solutions and all must submit the written solutions. A next set of problems is given. This will be repeated throughout the course. See more on this below.

Exams: There will be two (2) hourly examinations (occurring during the normal class period in the normal classroom) and a final examination.

Attendance: Class attendance is essential and will be monitored through the submissions of written solutions in each class.

Grades: The attendance 37% + the participation 18% + the final exam 15% + the two hourly exams 2 x 15%. Grade A (A+, A, and A–) will be given to a score 85 –100%; B (B+, B, and B–) to 75 – 84.99%; C (C+, C, and C–) to 65 – 74.99%; D (D+, D, and D–) to 50 – 64.99%.

Student code: Students’ rights and responsibilities are stipulated in the student code found at http://admin.illinois.edu/policy/code 

Inverted course: (1) All lectures are recorded and made available online along with PowerPoint files. Watch one at home and solve the matching problem set before class. Note that some lectures are divided into 2 video files. (2) During class, as many students as there are problems in the problem set are randomly selected and asked to write down the solutions on the blackboard and explain them to the class. The score of +1 is recorded to each presenting student (regardless of the accuracy of the solution), –1 to absence, 0 to a pass, and +2 to volunteering for a difficult problem. These scores become the basis of the participation score of the final grade. (3) At the end of class, all students are asked to submit the written solutions. They are not graded but recorded as attendance and become the basis of the attendance score of the final grade. No early or late submission is accepted.

8/22: Course overview
8/24: Lecture 1: discretization of energy (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
8/26: Lecture 2: wave-particle duality (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
8/29: Lecture 3: the Schrödinger equation (new lecture: low, medium, behind-the-scenes photo, online lecture1, online lecture2, powerpoint, problem set)
8/31: Lecture 4: mathematics for quantum chemistry (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
9/2: Lecture 5: the Born interpretation (online lecture1, online lecture2, powerpoint, problem set)
9/7: Lecture 6: Hermitian operators (online lecture1, online lecture2, powerpoint, problem set)
9/9: Lecture 7: the uncertainty principle (online lecture1, online lecture2, powerpoint, problem set)
9/12: Lecture 8: the particle in a box (online lecture1, online lecture2, powerpoint, problem set)
9/14: Lecture 9: the particle in a well (online lecture, powerpoint, problem set)
9/16: Lecture 10: the harmonic oscillator (online lecture, powerpoint, problem set)
9/19: Lecture 11: the particle on a ring (online lecture1, online lecture2, powerpoint, problem set)
9/21: Lecture 12: the particle on a sphere (online lecture, powerpoint, problem set)
9/23: Lecture 13: space quantization and spin (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
9/26: Review #1 (Lectures 1-13)
9/28: Hourly exam #1 (Lectures 1-13)
9/30: Lecture 14: time-independent perturbation theory (online lecture, powerpoint, problem set)
10/3: Lecture 15: time-dependent perturbation theory (online lecture, powerpoint, erratum, problem set)
10/5: Lecture 16: tunneling (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
10/7: Lecture 17: hydrogenic atoms I (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
10/12: Lecture 18: hydrogenic atoms II (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set) (additional resource: George C. Pimentel lecture)
10/14: Lecture 19: atomic spectra (online lecture, powerpoint, problem set)
10/17: Lecture 20: helium and heavier atoms (new lecture: low, medium, high, behind-the-scenes photo, online lecture, powerpoint, problem set)
10/19: Lecture 21: spin multiplicities (new lecture: low, medium, high, behind-the-scenes photo, online lecture, powerpoint, problem set)
10/21: Lecture 22: spin-orbit coupling (new lecture: low, medium, high, behind-the-scenes photo, online lecture, powerpoint, problem set)
10/24: Lecture 23: the Born-Oppenheimer principle (online lecture, powerpoint, problem set)
10/26: Lecture 24: VB theory (new lecture: low, medium, high, behind-the-scenes photo, online lecture, powerpoint, problem set)
10/28: Lecture 25: MO theory I (online lecture, powerpoint, problem set)
10/31: Lecture 26: MO theory II (online lecture, powerpoint, problem set)
11/2: Lecture 27: MO theory III (online lecture1, online lecture2, powerpoint, erratum, problem set)
11/4: Review #2 (Lectures 14-27)
11/7: Hourly exam #2 (Lectures 14-27)
11/9: Lecture 28: point-group symmetry I (online lecture, powerpoint, problem set)
11/11: Lecture 29: point-group symmetry II (online lecture, powerpoint, problem set)
11/14: Lecture 30: point-group symmetry III (online lecture, powerpoint, problem set)
11/16: Lecture 31: general theory of spectroscopies I (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set) (additional resource on Bohr's model: George C. Pimentel lecture)
11/18: Lecture 32: general theory of spectroscopies II (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
11/28: Lecture 33: rotational spectroscopy I (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
11/30: Lecture 34: rotational spectroscopy II (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, problem set)
12/2: Lecture 35: vibrational spectroscopy (new lecture: low, medium, behind-the-scenes photo, online lecture1, online lecture2, powerpoint, problem set) (additional resources: Bryce Crawford lecture; Linus Pauling/Richard M. Badger lecture)
12/5: Lecture 36: electronic spectroscopy (new lecture: low, medium, behind-the-scenes photo, online lecture, powerpoint, erratum, problem set)
12/7: Lecture 37: nuclear magnetic resonance (new lecture: low, medium, behind-the-scenes photo, powerpoint, problem set)
12/?: Final exam (Lectures 1-37)