CHEM 3360
Spring 2016
Syllabus
Section 001
M, W, F 10:00 to 10:50
305 Durham Science Center
Instructor:
Office:
Office Hours:
Phone:
Email:
Cell Phone:
Website:
Edmund L. Tisko
333 Durham Science Center
M, W, F from 9:00 to 10:00 (or by appointment)
(402) 554-3640
etisko@unomaha.edu
(402) 681-4433
www.unomaha.edu/tiskochem/Chem3360/
Course Objectives: For most of you, this course will be the last course you will take in quantum chemistry.
However, your understanding of chemical phenomena and chemical techniques will rely greatly on the
material learned in this course. Essential concepts, such as atomic structure, bonding and spectroscopy,
cannot be well understood without using quantum mechanics. And understanding quantum mechanics needs
an understanding of multi-variable calculus and differential equations. To address these needs, we start the
course with two weeks of mathematics. Other mathematical ideas will be introduced as needed.
The concepts and ideas that we will cover in this course are often difficult to comprehend. Nobel laureates of
chemistry and physics still struggle with some of the concepts that we will cover. In fact, Niels Bohr, one of
the finest physicists of the twentieth century, has stated the paradoxical maxim that if you think you
understand quantum mechanics, then you do not. However, while understanding quantum chemistry on a
fundamental level is very difficult, applying quantum chemistry to chemical problems is less daunting. The
utility of quantum chemistry in understanding chemistry is immense. We will strive in the course to be able
to use quantum mechanics as a tool to aid the development of your chemical intuition.
We have ten main course objectives
1.
2.
3.
4.
5.
6.
Understand simple differential equations, the spherical polar coordinate system, and basic matrix algebra
Understand the basic concepts of quantum mechanics and their philosophical implications
Understand atomic and molecular structure at a quantum mechanical level
Understand how symmetry is applied in chemistry as an aid in calculation
Understand how light interacts with matter on the molecular level
Be able to calculate and interpret electric and magnetic spectra
The objectives above also are a loose course outline.
Some additional objectives are below.
7.
8.
9.
10.
Gain an appreciation for the use of quantum mechanics in cutting-edge research
Increase facility in employing library resources
Increase facility in written and oral communication about sophisticated scientific concepts
Be able to access the quantum chemical resources available on the Internet
Attendance Policy: All students are expected to attend every class meeting. Attendance will be taken.
Three misses will be considered grace. Each missed meeting beyond three will lower your final course
percentage 5%. Do not miss class!
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Office Hours: While I have put official office hours on the syllabus that I will honor, I expect to see each
student in my office any time he is struggling too much. In addition, I have put my cell phone on the syllabus
that you may call at any courteous hour (before 9:00 p.m.). Very Important: If you find yourself struggling
in the course, please see me quickly. Don’t wait! The material covered in most of this course is sequential.
If you are struggling early, the problems will not go away. I emphasize, please see me if you are agonizing
over a problem. A bit of struggle is good. Too much struggle is not.
Homework Policy: Since science is often a collaborative effort, you are encouraged, even expected, to work
on the homework together in small groups. However, students still need to do their own work and submit
each assignment separately. If you do work together on a homework assignment, be sure that you give your
fellow collaborators credit. To give such credit is an important courtesy is science. Failure to list
collaborators will be considered academic dishonesty. All homework submitted for grading needs to be
presented clearly, neatly and with the complete problem statement preceding the solution. In the event that
homework is submitted in an unacceptable condition, a student will be given a warning on the first homework
set and be allowed to resubmit it. After the first homework, sloppy homework will be given no credit.
Homework Assignments: We will have four types of homework assignments in the course. The schedule
to submit homework assignments is found later in this syllabus.
Quantum Chemistry Workbook: The primary homework assignment will consist of completing most of
the chapters in the workbook by Shepherd and Grushow, Physical Chemistry: A Guided Inquiry, Atoms,
Molecules and Spectroscopy. The work in the book is self-directed and each chapter assigned is to be
completed fully unless other directions are given in class. The workbook will be collected five times
throughout the semester for grading.
Homework Projects: Two Mathematics homework sets will be assigned at the beginning of the semester
for completion. These must be submitted in a neat format. Please refer to the Homework Policy above.
Group Theory Workbook: Students are expected to use Walton’s Beginning Group Theory for Chemistry
as a self-paced program to learn group theory. Exercises are incorporated into the chapter material so
that the student is expected to do the exercises as the text is read. Chapters 1, 2, 3, 4 and 5 are to be
completed fully. Sections 6.2, 6.3 and 6.5 also need to be completed. The syllabus gives suggested times
for completing various chapters.
Group Theory Quiz: As confirmation of your learning of the group theory material, you much take an
oral quiz on the material. Quizzes must be scheduled with me between Monday, 18 APR 16 and Friday,
22 APR 16 at a mutually agreed upon time. It is solely the student’s responsibility to schedule the quiz.
Do not wait to the last minute to schedule your quiz or you may be disappointed.
Inclement Weather: In the case of inclement weather where UNO is officially closed on the day of a
scheduled examination or assignment due date; the test date will be moved to the next class period when the
university reopens.
Academic Integrity: All work done is expected to be your own work. Compromising one’s academic
integrity will not be tolerated. Compromises are made when you use someone else’s work as your own or
when you allow someone else to use your own work. The use of unauthorized notes in a quiz or examination
will be considered a compromise of integrity. Under no circumstances will the sharing of calculators be
permitted. Those caught endangering their academic integrity will receive a zero as the least possible
punishment. More likely, those caught cheating will be given a failing grade for the course and have a report
filed with the University. Conduct yourselves with regards to assigned coursework as to be above any
possible suspicion.
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Seminars: Attendance is expected at seminars on Mondays at 12:00. 2 points additional credit towards the
overall course grade will be given for each semester attended.
Quizzes: Weekly quizzes will be given at the beginning of class on Fridays. The quizzes will take
approximately 5 to 10 minutes. We will have at least 12 quizzes; however, I will keep only the top 10 quiz
grades. No make-ups are allowed for quizzes.
Grading: The grading of the course will be determined with homework, weekly quizzes, a midterm exam
and a final examination. When a student has a valid excuse for missing an examination, an oral make-up
examination may be given. Make-up exams will be given only under grievous circumstances. The weighting
of the homework and examinations for the final grade in the course is as follows:
Homework
Quantum Chemistry Workbook
Homework Projects
Group Theory Workbook
Group Theory Oral Exam
Examinations
Weekly Quizzes
Midterm Examination
Final Examination (ACS exam)
50%
35%
5%
5%
5%
50%
20%
10%
20%
The following grading scale will be used in the determination of grades.
Greater than 95%
A+ 4.0
Less than 95% but greater than 90%
A
4.0
Less than 90% but greater than 88.5%
A3.7
Less than 88.5% but greater than 87%
B+ 3.3
Less than 87% but greater than 80%
B
3.0
Less than 80% but greater than 78.5%
B2.7
Less than 78.5% but greater than 77%
C+ 2.3
Less than 77% but greater than 70%
C
2.0
Less than 70% but greater than 68.5%
C1.7
Less than 68.5% but greater than 67%
D+ 1.3
Less than 67% but greater than 60%
D
1.0
Less than 60% but greater than 58%
D0.7
Less than 58%
F
0.0
Course Outline and Reading Assignments: It is important to come to class prepared by having done the
reading. It is impossible for an instructor to cover all of the necessary details involved in learning quantum
chemistry. Reading the assigned passages is a crucial resource in your quest to master the material. The
responsibility for learning the material is yours. Thus, it is best to use all of the resources available to help
you succeed. I hope to be a useful facilitator in your pursuit to learn the material, but ultimately, only you
have the power to learn the course content. Please read the book before you come to class.
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Weekly Reading and Homework Assignments
Reading and homework assignments are from Mathematics for Physical Chemistry 4th ed. by Robert G.
Mortimer; Quantum Chemistry: A Guided Inquiry by Tricia D. Shephard and Alexander Grushow; Beginning
Group Theory for Chemistry by Paul H. Walton and Physical Chemistry, 1st edition, by David W. Ball.
1st
Coordinate Systems, Complex Numbers, Double and Triple Integrals, Vector Derivative Operators
Mortimer Sections 3.1, 3.2, 3.3, 3.4, 4.1, 4.2, 4.3 Pages 25-32, 35-41
18 JAN 16
2nd
Martin Luther King Day – no class
Differential Equations, Partial Differential Equations, Matrix Algebra, Eigenvalue Problems
Mortimer
Sections 12.1, 12.2, 12.4, 12.5, 12.6, 13.4, 13.5, 14.1, 14.2, 14.4, 14.6
Pages 139-151, 169-174, 183-188
22 JAN 16 Homework Project #1 (Mathematics Set 1) Due
3rd
Wave-Particle Duality, Bohr Theory, deBroglie Waves, Uncertainty Principle
Ball
Shepherd
Chapter 9
Introduction 1, 2, 3, 4, 5, 6
Pages 241-270
Pages 1-41
29 JAN 16 Homework Project #2 (Mathematics Set 2) Due
4th
Born’s Interpretation of , Operators, Schrödinger Equation, Symmetry Elements
Ball
Mortimer
Shepherd
Walton
5th
Sections 10.1-10.7, 13.1-13.3
Sections 13.1, 13.2
Extension 3.2, Fundamental 1
Chapters 1, 2
Pages 273-288, 419-427
Pages 161-167
Pages 227-231
Pages 1-33
Particle-in-a-box, Tunneling
Ball
Shepherd
Sections 10.8-10.15
Fundamental 2, 3, 4
Pages 288-310
Pages 51-72
12 FEB 16 Quantum Chemistry Workbook, Introduction 1 – 6, Fundamental 1, Extension 3.2 Due
6th
Harmonic Oscillator, Bra-ket Notation
Ball
Shepherd
Walton
7th
Sections 11.1-11.4
Fundamental 5, 6
Chapter 3
Pages 315-329
Pages 73-82
Pages 36-44
Angular Momentum, Rigid Rotor Approximation, Hydrogen Atom Structure
Ball
Shepherd
Sections 11.5-11.12
Fundamental 7, 8, 9, 10
Pages 330-366
Pages 45-76
26 FEB 16 Quantum Chemistry Workbook, Fundamental 2 – 6 Due
5
8th
Many-Electron Atoms, Hartree-Fock Theory, Spin States, Pauli Exclusion Principle
Ball
Shepherd
Walton
9th
Sections 12.1-12.5, 15.1-15.5
Fundamental 11, 12, 13, 14, 15
Chapter 4
Pages 370-386, 519-534
Pages 109-137
Pages 46-65
Perturbation Theory, Variation Principle
Ball
Shepherd
Sections 12.6-12.9
Fundamental 16
Pages 386-403
Pages 139-146
11 MAR 16 Quantum Chemistry Workbook, Fundamental 7 – 15 Due
Midterm Exam:
10th
11 MAR 16 Mathematics, Quantum Mechanics and Atomic Structure; Ball,
Chapters 9 – 11
Character Tables, Chemical Bonding, Valence Bond Theory
Ball
Mortimer
Walton
Sections 12.10-12.14
Section 13.7, 13.8
Chapter 5
21-25 MAR 16
11th
Chapter 13.4-13.12
Fundamental 17, 18
Pages 427-456
Pages 147-159
Molecule-Photon Interactions, Spectral Line Widths, Rotational Spectroscopy
Ball
Shepherd
8 APR 16
13th
Spring Break – no class
Molecular Orbital Theory, Applications of Group Theory, Electronic Structure Calculations
Ball
Shepherd
12th
Pages 403-415
Pages 175-179
Pages 68-75
Sections 14.1-14.7
Spectroscopy 8.1
Pages 461-481
Pages 173-178
Quantum Chemistry Workbook, Fundamental 16 – 18 Due
Vibrational Spectroscopy, Raman Effect
Ball
Shepherd
Walton
Sections 14.8-14.19
Spectroscopy 6, 8.2
Chapter 6
Pages 481-514
Pages 167-172, 179-183
Pages 78-111
15 APR 16 Group Theory Workbook Due (You must take your oral quiz by 22 APR 16.)
14th
Electronic Spectroscopy, Boltzmann Distribution, Lasers
Ball
Shepherd
Sections 15.6-15.13
Spectroscopy 4, 15, 18, 19
Pages 534-557
Pages 161-166, 185-197
6
15th
Magnetic Spectroscopy and/or Miscellaneous Topics
Ball
Sections 16.1-16.6
Pages 560-583
29 APR 16 Quantum Chemistry Workbook, Spectroscopy 4, 6, 8.1, 8.2, 15, 18, 19 Due
Final Exam: Monday, 2 MAY 16 ACS Quantum Chemistry Comprehensive Final Exam from
9:30 a.m. to 11:30 a.m. (Time and date to be verified in class)
Supplement Reading List
Because the material in quantum chemistry is so difficult, reading multiple explanations of the same concepts
is often very helpful. Below is a list of recommended books that may be useful.
Mathematical Methods in the Physical Sciences
Applied Mathematics for Physical Chemistry
Mathematical Methods for Physicists
Mary L. Boas
James R. Barrante
George Arfken
Physical Chemistry
Quantum Chemistry
Fundamentals of Physical Chemistry
An Introduction to Quantum Chemistry
An Introduction to Molecular Orbitals
Chemical Applications of Group Theory
Peter W. Atkins
Ira N. Levine
Lionel M. Raff.
Mark A. Ratner and George C. Schatz
Yves Jean and François Volatron
F. Albert Cotton