Chem 537: Quantum Chemistry (3 cr.)
 Fall 2016

This course will cover the fundamentals of quantum mechanics as they apply to chemistry. It is offered as a CORE PHYSICAL CHEMISTRY COURSE primarily to graduate students but upper level undergraduate students (seniors and juniors) specializing in chemistry, physics or engineering are also encouraged to take it. Undergraduate students will designate the course as CHEM 451-Special Topics with 3 cr. hours.

It will be assumed that the students are reasonably familiar with the topics covered in Chemistry 433 and 434, or their equivalents in other departments but none of it is considered as a prerequisite. See instructor for discussion of whether this is a suitable course for you.

Lectures: MWF, 10:30-11:20 a.m., in room CB 113.
Instructor:   Prof. S.N. Smirnov, CB202, Phone 646-1547,  E-mail:
Office Hours: MW, 11:30-12:30 or by appointment

Primary Textbook: Molecular Quantum Mechanics, 5th edition (ISBN: 0199541426 , Oxford University Press, 2010) by P. Atkins and R. Friedman.(AF)
Recommended Texts:
Elements of Quantum Mechanics (ISBN: 0195141954 , Oxford University Press, 2001) by Michael D. Fayer (F)
Introduction to Quantum Mechanics in Chemistry (ISBN: 0-13-895491-7, Prentice Hall, 2001) by Mark A. Ratner, George C. Schatz (RS)
Quantum Mechanics, (ISBN: 0-471-56952-6, Wiley, 1992) by Claude Cohen-Tannoudji, Bernard Diu, Frank Laloe (CDL)

Web Page:
Topics to be Covered (Quantum mechanics and its application to chemistry in particular ) :
1. Formalism. Experimental observations. Postulates. Notation. Commutators. Wavefunctions and wavepackets. Particle in free space
2. Schrödinger equation. Time dependent and time independent equations. Scattering.
3. Particle in a box. Particle in periodic systems
4. Harmonic oscillator. Schrödinger and Dirac representations.
5. Hydrogen atom. Separation of variables. Orbitals. Angular momentum and spin.
6. Approximation methods. Time independent and time dependent perturbation theory. Variational principle.
7. Helium and multielectron atoms.
8. Bonding. Electronic structure.
9. Ab initio Methods. Hartree-Fock
10. Density Functional Theory
11. Semi-empirical Methods.

Grading in this class will be on an absolute scale based on performance on midterms, homework, class participation and exams. It will be based on the following scheme:  

with the letter grading according to:









At any time during the semester students are encouraged to check their point totals on the web. Students can request regrading for exams and problem sets if they feel that an error was made. Regrades will only be accepted up to one week after returning the assignment, except in the case of the final where requests must be made within 24 hours.

Exams will include a cumulative final exam and two midterm exams. The first exam will be a take-home test. The second exam will be a 2 hour in class exam closed note and closed book. The final exam will also be a 3 hour in class exam, closed book and notes. Exam Dates, and Times are as follows:

Midterm 1: take home. This exam can be picked up starting Friday, October 7 at noon and must be turned in by Monday October 10 at 4pm. It will be also available on the web, check the Syllabus on Oct.3 at noon.
Midterm 2: 1.5 hour open book, Monday, November 7, 10:30-12:00 pm. Room CB 113.
Final: 2-hour closed book, Monday, December 5, 10:30-12:30 pm. Room CB 113.

If you have a problem with any of these times and wish to negotiate rescheduling you must see me before September 16. Arrangements for make-up exams after this date will only be made under the most extreme of circumstances.

Homework is essential part of your learning process, and it is the best way to master this class. There will be 10 assigned problem sets which will be handed out on Thursdays and will be due in a week. Shortly after the due date the solutions will be posted on the course web page. Homework received after noon on the due date will automatically be deducted 50%. Optional problem solving sessions will be arranged.

Class participation points will be awarded based on participation in the class. Students will be expected to keep up with assigned reading and come prepared to discuss the material. In addition, to encourage involvement in the course, points will be awarded for attendance at office hours, problem solving sessions, or e-mail questions and responses. The instructor will keep track of attendance and assign points at the end of the semester.

Quizzes will be posted on the course web page once a week on Friday. Each student who completes the quiz before the following Monday will receive 2 credit points, unless stated otherwise. These quizzes would also help the instructor evaluate comprehention of the material discussed that week in lecture. They presume to require less than 10 minutes for an average student for answering. Any points gained on these quizzes will be added directly to the point totals of the student.

The web page will be accessible from any computer. Problems sets, handouts, quizzes and other important announcements will be on this page. Note that solutions will only be available for two weeks after the turn in date.

Student Code of Conduct. The Student Code of Conduct defines academic misconduct, non-academic misconduct and the consequences or penalties for each. The Student Code of Conduct is available in the NMSU Student Handbook online: . Academic misconduct is explained at

Disabilities. Section 504 of the Rehabilitation Act of 1973 and the Americans with Disabilities Act Amendments Act (ADAAA) covers issues relating to disability and accommodations. If a student has questions or needs an accommodation in the classroom (all medical information is treated confidentially), contact:
Trudy Luken, Director Student Accessibility Services (SAS) - Corbett Center Student Union, Rm. 208
Phone: (575) 646-6840 E-mail: Website:

NMSU policy prohibits discrimination on the basis of age, ancestry, color, disability, gender identity, genetic information, national origin, race, religion, retaliation, serious medical condition, sex, sexual orientation, spousal affiliation and protected veterans status. Furthermore, Title IX prohibits sex discrimination to include sexual misconduct: sexual violence (sexual assault, rape), sexual harassment and retaliation. For more information on discrimination issues, Title IX, Campus SaVE Act, NMSU Policy Chapter 3.25, NMSU's complaint process, or to file a complaint contact:

Lauri Millot, Title IX Coordinator
Agustin Diaz, Title IX Deputy Coordinator
Office of Institutional Equity (OIE) - O'Loughlin House, 1130 University Ave.
Phone: (575) 646-3635 E-mail: Website: