CHE-320: Spring 2017 Syllabus

Physical Chemistry II: Quantum

CHE 320
Tuesday and Thursday
9:30-10:50 AM, NSC 216

Instructor: Prof. Alexey Akimov, NSC 716, 716-645-4140

alexeyak@buffalo.edu; http://www.chemistry.buffalo.edu/people/faculty/akimov/
Office Hours: Tue. 3 - 4 pm and by appointment. Unannounced visits are discouraged.
TA: Jun Hui Yeoh, email: junhuiye@buffalo.edu

Learning Outcomes:
As a result of this class, you are expected to develop these skills:
1. “Technical” skills: be able to knowledgeably operate (speak of, apply) the basic
machinery of quantum mechanics and computational chemistry such as:
derivatives, integrals, differential equations, linear algebra and matrices, bra-ket
notation, operators, etc.
2. “Conceptual” skills: be able to knowledgeably operate (speak of, apply) the basic
concepts, postulates, and ideas of quantum mechanics and computational
chemistry such as: origins of quantum mechanics, uncertainty principles, wave-
particle duality, exclusion principle, molecular orbitals, Hamiltonians, separation
of variables, angular momentum, spin, perturbation theories, Slater determinants,
etc.
3. “Critical” skills: be able to identify the range of validity of various theories and
methods and be knowledgeable of the hierarchy of approximations made in
quantum mechanics.
4. “Practical” skill: be able to apply concepts, theories, and methods of quantum
mechanics and computational chemistry to understand particular systems and
processes of interest to chemistry and material science.
5. “General” organizational and presentation skills: be attentive to the details, be
able to manage your time, organize your works in a consistent, comprehensive
document, be clear and clean in your presentation.

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Learning Outcomes Assessment:

Your progress in the above-identified goals will be monitored via homeworks, 2 in-class
exams, though your participation in class and online. The last identified outcome will not
be judged directly, but will be an integral part of your other assignments. Specific
policies and expectations for different types of assignment are explained below.

Homeworks and Exams:

• Homework must be turned in no later than by the end of class on the due date.
• Due dates are fixed to keep the overall schedule balanced. No changes will be
allowed. Please plan your time accordingly.
• No late submissions. Exceptions will only be made in the case of documented
emergencies.
• Please follow specific instructions that come with any assignment (if so). Failure
to do so may result in reduced scores or other penalties such as disqualification of
an entire work. It is in your interest to read and understand the instructions and
rule. If in doubt, ask the Instructor.
• All your work (homeworks, exams, etc.) must be legibly written, cleanly
presented, accurately assembled, and all its elements carefully explained. The TA
nor the instructor reserve the right to decline your work, or give only a partial
credit to in, in case the work can not be understood or requires excessive handling
efforts. Consider typing your work using MS Word document. This, however,
does not mean the work can be unstructured. You are allowed to use blue or black
pen ink when preparing your work. The red ink is reserved for TA and instructor.
Colored figures are acceptable.
• In your homework, you are expected to show step-by-step derivations and
calculations, clear and sufficiently detailed explanations. If you cannot arrive at
the final result, show your efforts – only the most meaningful variant that you
think might be the closest to the correct solution. Explain. Your efforts may be
rewarded, but only if they are meaningful. Just showing a bunch of meaningless
derivations/calculations won’t bring you any grace points.
• Discussion of the solution among students is encouraged, but copying is
prohibited. Plagiarism will not be tolerated. In the case of plagiarism, all similar
works will be disqualified.
• The use of the Internet is allowed during your preparation, but copying of
prohibited. Remember, the Homework is a way for you to master a certain
subject. It is critically important to work hard during the semester in order to

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obtain good grades on exams.

• The use of your own paper-based notes is allowed during homeworks and in-class
exams. So, it is in your interest to prepare a good conspectus using any available
sources: lectures, online lecture notes, books, internet, etc.
• No portable electronic devices will be allowed during the in-class exam.

In-class participation:
• It is the Instructor’s expectation that the material covered in all previous lectures
is known to you and you can rely on it during the lectures. Occasionally, you may
be invited to the board to solve a certain question. This activity will be contribute
toward your grade. Enthusiastic participation shall be rewarded.
• It is your responsibility to ensure that you understand the material covered in
lectures, as well as the solutions of the homeworks and exams. These solutions
will not be distributed, but may be covered in class. You are encouraged to attend
office hours or request certain topics be explained in class (it makes much more
sense if there are many of your classmates are struggling with a common set of
problems).

Online participation:
The course is supplemented with a fun page (link below), where you can discuss any
topics pertinent to quantum mechanics, including the homework. However, no explicit
solutions should be posted! The discussion should be executed in a respectful and
constructive manner.
You can also post any creative (original) fun artwork related to any topic covered in
class. The content should be appropriate and should illuminate your way of perceiving
certain concepts of quantum mechanics. It should also demonstrate you knowledge of
that subject. As an example, several instructor’s sketches are already posted. This will be
updated for everyone’s enjoyment.
Other mode of participating online includes writing useful and helpful articles (but not
just copying or reposting! it should be your own work!) on any aspects of quantum
mechanics or computational chemistry you like.
The grading will be based on the content quality and quantity.
The link: https://www.facebook.com/funnyquantum/

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Bonus points: Bonus points (a.k.a “Magic Crystals”) will be given to 3 most
interesting, creative, and clear solutions of each homework. The crystals will contribute a
small, but (as the past experience shows) often noticeable addition toward your final
grade, depending on the quantity of the crystals you collect during the semester and your
current standing.

Grading Policy: A letter grade will be assigned at the end of the course, based on the
final percentage score. The cut off percentages are as follows: 85 = A, 80 = A-, 75 = B+,
70 = B, 65 = B-, 60 = C+, 55 = C, 50 = C-, 45 = D, 40 = F. The instructor reserves the
right to modify the grading scheme if this year’s class performs very differently from
previous classes. The students should read the official UB Incomplete Policy found at:
http://undergrad-catalog.buffalo.edu/policies/grading/explanation.shtml#incomplete

The final grades will be computed according to the following scheme:

30% - for 4 highest-scoring homeworks
20% - participation in class and on the course web-site
25% - exam #1
25% - exam #2
Extra bonuses: “magic crystals”

Course Content:
Week 1: Math intro: derivatives, integrals, differential equations, linear algebra,
operators.
Week 2: Revision of classical mechanics: Hamiltonian and Lagrangian formalisms,
equations of motion, Poisson brackets and integrals of motion, Hamilton-Jacoby
equations. Molecular dynamics and geometry optimization methods.
Week 3: Fundamentals of quantum mechanics: experimental foundations, postulates of
quantum mechanics, commutators, Dirac notation, Schrodinger equation (SE). Time-
space separation. Time-dependent and stationary SE.
Week 4: Quantum Hamiltonian. Separation of electronic and nuclear degrees of freedom.
Adiabatic and nonadiabatic states.
Week 5: Separation of translational motion: Particle in the box.

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Week 6: Separation of vibrational motion: Harmonic oscillator. Creation-annihilation

operators.
Week 7: Separation of rotational motion: Rigid rotor. Angular momentum. Spherical
coordinates.
Week 8: Hydrogen atom. Atomic orbitals.
Week 9: Electronic spin. Dirac equation. Introduction to relativistic quantum mechanics.
Week 10: Many-electron wavefunctions and Slater determinants.
Week 11: Variational principle, variational method, variational theorem. Hartree-Fock
method. MO-LCAO.
Week 12: Semiempirical methods
Week 13: Post-HF methods and DFT. Dynamic and nondynamic electronic correlation.
Week 14: Perturbation theory (MP2)
Week 15: Time-dependent perturbation theory.

Note that the present schedule is only a tentative one. The order of the topics and the
timeframes may be changed, as instructor finds appropriate. Some of the topics may be
skipped, in interests of the course consistency and completeness.

Course Resources:
https://ublearns.buffalo.edu
• Will be use to post the homework assignments and make class-related
announcements

https://github.com/alexvakimov/Universal_Lecture_Notes
https://github.com/alexvakimov/Derivatory
• These notes are provided by the Instructor as a voluntarily supplement and are not
meant to replace the material covered in lectures or the content of the course
books, but may be extremely helpful. The understanding shall remain that these
notes can be updated, corrected, or extended at any time, at the discretion of the
instructor.

https://www.youtube.com/channel/UCMYtg3EQNsVZK4qah6rhXTQ (You Tube, user

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name: “Alexey Akimov”)

• There may be live sessions and recorded videos with the explanation of certain
concepts and with their practical illustrations.
• Please consider requesting certain topics to be covered in such sessions. You are
encouraged to participate in the Live sessions to ask your questions and provide
your feedback.

Academic Integrity: Students should read the official UB Academic Integrity Policy
found at: http://undergrad-catalog.buffalo.edu/policies/course/integrity.shtml

Students with Special Needs: Please inform the instructor of any special needs and
register with the Office of Accessibility Services (ODS) as soon as possible. See
http://www.student-affairs.buffalo.edu/ods for details.

Critical dates:
January 30th – First day of classes
February 6th – Last day to drop/add class
March 20th – 25th – Spring recess (No classes)
April 21st – Last day to resign
May 13th – 14th – Reading days (No classes)
May 15th – 20th – Final examination week
May 20th – Last day of classes.

Literature
Ask Ben Wagner, a University Librarian, for assistance. His contact information: 118
Lockwood Library. Phone: (716) 645-1333. Email: abwagner@buffalo.edu. Info:
http://library.buffalo.edu/bwagner

Required reading:

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1. Quantum Chemistry & Spectroscopy, Engel

Optional (but highly-recommended) reading:

1. Frank Jensen “Introduction to Computational Chemistry”;
2. Jochen Autschbach “Quantum Theory for Chemistry” (Lecture)
3. Jochen Autschbach “Quantum Theory for Chemistry” (Lab)