Download CHEM 532 Physical Chemistry II (Quantum Chemistry) Fall 2013

CHEM 532
Physical Chemistry II (Quantum Chemistry)
Fall 2013
Instructor: Dr. Kirk Peterson
Office: 104B Fulmer Hall
Office Hours: by appointment
Phone: 335-7867
e-Mail: [email protected]
Web:
http://tyr0.chem.wsu.edu/~kipeters/Chem532
Textbook:
Molecular Quantum Mechanics, 5th ed., by P.W. Atkins and R.S. Friedman (Oxford
Univ. Press).
Other recommended texts
Quantum Chemistry, 3rd ed., by J.P. Lowe and K.A. Peterson (Elsevier)
Introduction to Quantum Mechanics in Chemistry, by G.C. Schatz and M.A. Ratner
(Prentice Hall).
Evaluation
Homework (approx. weekly):
20% of grade (check website for assignments)
Hour exams (2)
60% of grade (check website for dates)
Final exam
20% of grade
Grading scale (broad strokes):
80 – 100%
60 – 79%
≤ 59 %
A
B
C
Tentative Schedule of Lecture Topics
I. Background: Path to a Quantum Theory
Black-body radiation, heat capacities of solids, photoelectric effect, Compton Effect,
atomic line spectra and the Bohr atom, de Broglie waves
II. Functions and Operators
Dirac bra-ket notation, adjoint and Hermitian operators, eigenfunctions/eigenvalues,
matrix formulations, the Uncertainty Principle, time evolution of observables
III. Postulates of Quantum Mechanics
The Born Interpretation, the Schrödinger prescription, the time dependent and time
independent Schrödinger Eqns., expectation values
IV. Exact solutions of the Schrödinger Eqn.
Free translation of particles, particles in various boxes, the simple harmonic oscillator
V. Angular momentum in Quantum Mechanics
operators, matrix elements, vector model, eigenfunctions, angular momentum
coupling, the rigid rotor
VI. The Hydrogen atom
separation of the Schrödinger Eqn., solution of the radial equation, wavefunctions
VII. Approximation methods
the variation method, time independent perturbation theory, degenerate perturbation
theory, the anharmonic oscillator
VIII. The Helium atom
electron spin, ground state of He, excited electronic states of He, spin eigenfunctions
of He
IX. Many-electron wavefunctions
indistinguishable particles, the Pauli Principle, Slater determinants, the Hartree-Fock
approximation, Møller-Plesset perturbation theory, configuration interaction, the
Aufbau Principle, spin eigenfunctions for many electron wave functions, angular
momentum eigenfunctions and term symbols, Hund's Rules
X. Molecular wavefunctions
the molecular Schrödinger equation, the Born-Oppenheimer approximation, closed
shell Hartree-Fock theory, the LCAO method
WSU-required boilerplate (but important nonetheless):
“As an institution of higher education, Washington State University is committed to
principles of truth and academic honesty. All members of the University community
share the responsibility for maintaining and supporting these principles. When a student
enrolls in Washington State University, the student assumes an obligation to pursue
academic endeavors in a manner consistent with the standards of academic integrity
adopted by the University. To maintain the academic integrity of the community, the
University cannot tolerate acts of academic dishonesty including any forms of cheating,
plagiarism, or fabrication. Washington State University reserves the right and the power
to discipline or to exclude students who engage in academic dishonesty.”
Students found responsible for academic integrity violations may receive an F on the
particular assignment or exam, as well as an F for the course. Repeated and/or serious
offenses may result in referral to the conduct board and expulsion from WSU. For
graduate students, academic integrity violations may also result in the loss of teaching
and/or research assistantships.
Academic Integrity Statement and link to WSU’s policy:
http://www.wsulibs.wsu.edu/plagiarism/main.html
http://conduct.wsu.edu/academic-integrity-policies-and-resources/
Students with Disabilities: Reasonable accommodations are available for students with a
documented disability. If you have a disability and may need accommodations to fully
participate in this class, please visit the Access Center (Washington Building 217) to
schedule an appointment with an Access Advisor. All accommodations MUST be
approved through the Access Center