CHE 547



CHE 547, Principles of Physical Chemistry I, Quantum Chemistry

Course Description: An introduction to quantum chemistry and spectroscopy, emphasizing modern applications of quantum theory to the calculation of molecular properties. Practical experience with quantum chemistry software on various computer platforms is included.

Prerequisites: MA 213; Phys 213 or 232; or equivalent courses; or permission of instructor.

Fall 2007 Syllabus

CHEMISTRY 547 Fall, 2007


Note: This course is required for BS Chemistry majors and some graduate students. It is not part of the BA Chemistry curriculum.


Professor: Dennis J. Clouthier
Office: CP-235
Office Hours: Wed and Fri Mornings 10:00-11:00 A. M & 12:00-12:30 PM.
Text: "Quantum Chemistry", Donald A. McQuarrie, University Science Books, Mill Valley, CA (1983).

Course Content:
-Historical background
-Classical mechanics, wave equations, mathematical review
-Schrodinger equation
-Postulates of quantum mechanics
-The particle in a box
-Center of mass coordinates
-Harmonic oscillator
-Angular momentum, particle on a ring, rigid rotator
-The Hydrogen atom
-Perturbation theory
-Variation theory
-Many electron atoms
-Modern quantum chemical calculations: semi-empirical and ab initio methods

Class meetings: MWF, 11:00-11:50 AM, Room CP-208

There will be three examinations:

1. A written in-class hour exam on or about Oct. 10, 2007.

2. A written 2 hour exam in the evening on or about Nov. 15, 2007.

3. A comprehensive 2 hour final exam Monday Dec. 10, 2007 at 10:30 AM in CP-208.

There will also be approximately 11 sets of problems which will be distributed in class, to be handed in during class one week from the day of distribution. These problems will be graded A, B, C, D or E and returned to you. Although the problems will not be counted directly in the calculation of the final grade, they will be used to decide the letter grade in borderline cases. Furthermore, the exams will be based largely on material similar to that in the problems. For these reasons, it will be mandatory that all students hand in worked solutions to all the problems. Failure to submit all the problem sets, on time, will result in the loss of one letter grade. In order to obtain high marks on the problems it is essential to show all the details of your calculations and reasoning in a clear and understandable fashion. The right answer without the details will not be acceptable. My solutions to the problems will be put on reserve in the library after you receive your graded problems.

Each student will also be responsible for completing a quantum chemistry computer project. This will involve calculations on a topic to be assigned by the instructor in collaboration with each student - undergraduate and graduate students will be assigned different types of projects with a different emphasis. The project could include a topic closely related or important to your research interests. A typed report on your project must be submitted in class on Nov. 30, 2007.


Mid-term exam #1 .....................20%

Mid-term exam #2 .....................30%

Final exam .................................35%

Computer Project.......................15%


The cut points for letter grades in this course will be:

Undergraduate students: Graduate students:

A 100 - 90 % A 100 - 90%

B 89.9 - 80% B 89.9 - 80%

C 79.9 - 70% C 79.9 - 70%

D 69.9-60% ---------

E <60% E <70%

These represent guaranteed minima, meaning that if you score within the quoted range, you are assured that you will receive at least that letter grade. The instructor reserves the right to lower the minimum grade cut points to account for variations in the difficulty of examinations.

For the purposes of examinations, you will be responsible for knowing the material presented in lectures, the material covered in the problem sets, and any other material given to you in hand-outs. You will also be responsible for any material in the textbook covered in the problems but not presented in class.

Calculators: Programmable calculators, calculators with large memory banks and calculators which permit the entering of alphabetic symbols are NOT permitted during examinations.

Important Dates: Last day to drop any course without a grade appearing on record - Sept. 19, 2007.

Last day to drop with a W on record - Oct. 19, 2007.

Plagiarism: When students submit work that they represent as their own, but which in any way borrow ideas, organization or wording from another source without appropriate acknowledgment, the students are guilty of plagiarism.[1] Appropriate acknowledgment means enclosing all writing that is taken from other sources in quotation marks and giving a complete reference, as shown in the previous sentence. My advice is that you simply do not use material from any source other than your own inspiration. For this course, this specifically means that copying off of old homework solutions, or submitting writing in the computer projects that in any way is taken from the literature, off of a web page, or from the reports of other students will be treated as plagiarism. Plagiarism is an academic offense.

The minimum penalty for academic offenses such as plagiarism or cheating in this course will be a grade of "E".

[1] Students Rights and Responsibilities handbook, University of Kentucky, Section 6.3.1, pg 84.

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