Instructor: Dr. Jean M. Standard
Office: Julian Hall 222A
Phone: 438-7700
email: standard@ilstu.edu
Office hours: MR 3-5 PM or by appointment
Text: Either Physical Chemistry, Thomas Engel & Philip Reid, Pearson Education, Inc., San Francisco, CA, 2006, or Quantum Chemistry & Spectroscopy, Thomas Engel, Pearson Education, Inc., San Francisco, CA, 2006.
Course Web Page: http://www.che.ilstu.edu/standard/che362
Exams: Three hour exams plus a final exam will be given. Half of the final exam will cover material between Exam 3 and the end of the semester and half of the final exam will be cumulative.
Tentative Exam Dates:
Exam 1 - Monday, September 17
Exam 2 - Monday, October 15
Exam 3 - Friday, November 9
Final - Thursday, December 13, 1 PM
Projects: Three projects, worth 50 points each, will be assigned during the course of the semester. These assignments will provide a more in-depth focus on particular topics in quantum chemistry and spectroscopy. Some of the projects will include a computer-based portion in order to familiarize you with state-of-the-art software for performing quantum chemistry calculations. Information from the projects will be included on the exams.
Homework: Several homework assignments will be distributed throughout the semester, at an average rate of about one assignment per week. Homework will not be graded; however, questions similar to the homework will appear on the exams. Therefore, it is in your best interests to work the problems. Answers to homework problems will be posted on the course web site.
Grading: Grades will be assigned based on the following point totals:
3 Projects (50 points each): 150 3 Hour Exams (100 points each): 300 Final Exam: 150 Total Points: 600
The exams and projects will be graded on a curve, which will affect the final grading scale. The tentative grading scale is: A: 90 - 100%; B: 80 - 89%; C: 70 - 79%; D: 60 - 69%; and F: 59% and below.
Chemistry 362 deals mainly with the application of quantum mechanics to chemical problems. We will focus on understanding atomic and molecular structure and properties as well as the theoretical foundations of a number of types of spectroscopy. Later in the semester we will discuss statistical thermodynamics, which provides the link between the microscopic world and the macroscopic world.
So why study quantum mechanics? Dirac put it rather well back in 1929:
".. in the consideration of atomic and molecular structure and ordinary chemical reactions it is, indeed, sufficiently accurate if one neglects the relative variation of mass with velocity and assumes only Coulomb forces between various electrons and atomic nuclei. The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation."
P. A. M. Dirac, Proc. Roy. Soc. A 123, 714 (1929).
I. Beginnings of the
Quantum Theory
A.
Origins of Quantum Theory 1.1-1.4 12.1-12.4
B.
Quantization and Duality 1.5-1.7 12.5-12.7
C.
Classical Wave Equation 2.1-2.3 13.1-13.3
II. Quantum Mechanics
A.
Schrdinger Equation 2.4 13.4
B.
Operators 2.5,
3.2 13.5,
14.2
C.
Eigenvalue Equations 2.5 13.5
D.
Wavefunctions 2.6 13.6
E. Probability Interpretation 3.1 14.1
F.
Measurement, Expectation Values 3.3,
3.4 14.3,
14.4
III. Quantum Mechanics
Examples
A.
Free Particle 4.1 15.1
B.
1D Particle in a Box 4.2,
5.3 15.2,
16.3
C.
2D, 3D Particle in a Box, Degeneracy 4.3 15.3
D.
Tunneling 5.5-5.7 16.5-16.7
IV. Heisenberg
Uncertainty Principle
A.
Commutation Relations 6.1-6.2 17.1-17.2
B.
Uncertainty Principle 6.3 17.3
C.
Connection to Standard Deviations 6.4 17.4
V. Introduction to
Spectroscopy
A.
The Electromagnetic Spectrum 8.1 19.1
B.
Transition Probabilities, Selection Rules 8.1 19.1
C.
Absorption and Emission 8.2 19.2
VI. Molecular Vibrations
and Rotations
A.
Harmonic Oscillator Model 7.1 18.1
B.
Vibrational Spectra of Diatomics 8.3 19.3
C.
Vibrational Spectra of Polyatomics 8.4,
8.5 19.4,
19.5
D.
Raman Spectroscopy 8.8 19.8
E.
Angular momentum 7.2-7.5 18.2-18.5
F.
Rigid Rotor Model 8.6 19.6
G.
Rotational Spectra of Diatomics 8.6 19.6
H.
Rotational Spectra of Polyatomics ---- ----
I.
Rotation-Vibration Spectra of Diatomics 8.6 19.6
VII. Atoms
A.
The Hydrogen Atom and Hydrogen-like Ion 9.1-9.5 20.1-20.5
B.
The Helium Atom 10.1 21.1
C.
Electron Spin 10.2 21.2
D.
Pauli Principle, Aufbau Principle 10.3,
10.5 21.3,
21.5
E.
Atomic Term Symbols 10.7-10.10 21.7-21.10
F.
Atomic Spectroscopy 11.1,
11.2 22.1,
22.2
VIII. Diatomic Molecules
A.
Born-Oppenheimer Approximation 12.2 23.2
B.
Hydrogen Molecule Ion 12.2-12.5 23.2-23.5
C.
LCAO-MO Approximation 12.3,
13.2 23.3,
24.2
D.
The Variation Method 10.4,
13.2 21.4,
24.2
E.
Other Diatomic Molecules, Correlation Diagrams 13.3-13.8 24.3-24.8
IX. Electronic
Spectroscopy
A.
Molecular Term Symbols of Diatomic Molecules 15.2 26.2
B.
Electronic Spectra of Diatomic Molecules 15.3 26.3
C.
The Franck-Condon Principle 15.4 26.4
D.
Electronic Spectra of Polyatomic Molecules 15.5-15.6 26.5-26.6
E.
Fluorescence and Phosphorescence 15.7,
15.8 26.7,
26.8
X. Quantum Chemistry of
Polyatomic Molecules
A.
Huckel Theory 14.7 25.7
B.
Localized Bonds; Hybridization 14.2-14.4 25.2-25.4
C.
Potential Energy Surfaces 16.2 27.2
D.
Hartree-Fock Molecular Orbital Method 16.3,
16.4 27.3,
27.4
E.
Computational Chemistry 16.8,
16.9 27.8,
27.9
XI. Statistical
Thermodynamics
A.
Statistical Basics, Probability ---- 30.1,
30.2
B.
Distribution Functions ---- 30.4-30.6
C.
Microstates and Configurations ---- 31.1
D.
The Boltzmann Distribution ---- 31.2-31.5
E.
Ensembles and Partition Functions ---- 32.1-32.7
F.
Equipartition Theorem ---- 32.8
G.
Thermodynamic Properties ---- 33.1-33.4
* QC&S refers to Quantum Chemistry & Spectroscopy; PhysChm refers to Physical Chemistry.
Exam Coverage:
Note that these are tentative listings of the topics to be covered on each exam. In the interest of time, either Section X or Section XI may be omitted.
Exam 1: Sections I - IV
Exam 2: Sections V, VI
Exam 3: Sections VII, VIII
Final: Sections IX - XI, plus previous material for the cumulative portion