Download CHEMISTRY 120A FALL 2006

CHEMISTRY 120A FALL 2006
Lectures:
MWF 10-11, 120 Latimer / 9 Lewis (starting Nov. 6)
Discussions:
Th. 6-7 pm, 120 Latimer
Instructors:
Professor William H. Miller
211 Gilman Hall / 2-0653
Office Hours: 3-4 pm Thursdays
Email: [email protected]
Professor Haw Yang
D46 Hildebrand Hall / 3-7344
Office Hours: 3-4 pm Tuesdays
Email: [email protected]
GSI’s:
Shervin Fatehi
17 Gilman Hall
Office Hours: To be determined during the first discussion sessions
Email: [email protected]
David Swenson
10 Gilman Hall
Office Hours: To be determined during the first discussion sessions
Email: [email protected]
Drew Rollins
B47 Hildebrand
Office Hours: To be determined during the first discussion sessions
Email: [email protected]
Wei Zhang
38 Gilman Hall
Office Hours: To be determined during the first discussion sessions
Email: [email protected]
Text:
Physical Chemistry: A Molecular Approach
D. A. McQuarrie and J. D. Simon
First Edition, 1997 University Science Books
(Additional references will be given during the semester.)
Topics:
For the first 10 weeks through November 3 we will team-teach the basics of physical
chemistry and quantum mechanics. Then the course will split into two separate sections
for the last 5 weeks. The first section taught by Prof. Miller will focus on modern
electronic structure methods and applications of quantum mechanics to the spectroscopy
of small molecules. The second section taught by Prof. Yang will focus on the
spectroscopy of larger molecules in the condensed phase of relevance to Chemical
Biology.
Chem 120A, Fall 2006
Page 2
(Approximate Schedule)
Week 1: Chapter 1 — Introduction to Quantum Mechanics. Motivation for QM, quantization, deBroglie
wavelength, Bohr atom, Heisenberg Uncertainty principle. (WHM)
Week 2: Chapter 2 & 3 — Time Independent Schrödinger Equation. Particle in a box solution,
introduction to eigenvalue problems and quantization. (WHM)
Week 3: Chapter 4 — Postulates of Quantum Mechanics. Wave functions, operators, properties of
eigenvalues and eigenfunctions. (WHM)
Week 4 & 5: Chapter 5 — Harmonic Oscillator, rigid rotor, spectroscopy. (WHM)
Week 6: Chapter 6 — The Hydrogen Atom. Spherical solution to the Schrödinger equation, spherical
harmonics, hydrogen atom wavefunctions and energy levels, Rotational spectroscopy, angular momentum.
(WHM/HY)
Week 7: Chapter 7 — Approximation Methods. Variational theory, non-degenerate perturbation theory
to second order, degenerate perturbation theory. (HY)
Week 8: Chapter 8 — Multielectron Atoms. Effects of spin, Coulomb and exchange integrals, Slater
determinants, atomic term symbols, Hund’s rules. (HY)
Week 9: Chapter 9 — The Chemical Bond. Born Oppenheimer approximation, H2+, molecular orbital
theory, term symbols for diatomics. (HY)
Week 10: Chapter 10 — Bonding in Polyatomic molecules. Hybrid orbitals, Hückel theory. (HY)
Week 11-15:
Section 1 (WHM, meet at 120 Latimer, tentative) — Quantum mechanics and spectroscopy in
physical chemistry. This section of the course will be based primarily on material in Chapters 11-15 of
McQuarrie and Simon. It will include a survey of modern computational methods in electronic structure
theory, and then discuss a variety of modern spectroscopic techniques for studying molecular structure
and dynamics. The latter will include absorption spectroscopy (in the microwave, infra-red, visible, and
ultra-violet regions of the spectrum), and then various laser-based pump-probe techniques for studying
photo-dissociation and photo-chemistry in general. Quantum mechanical perturbation theory will be
applied to Nuclear Magnetic Resonance (NMR) spectroscopy, showing how the characteristic multiplet
patterns arise that are so useful in chemistry.
Section 2 (HY, meet at 9 Lewis, tentative) — Quantum mechanics and spectroscopy for biophysical
chemistry and structural biology. This section will focus on the use of quantum mechanics to
understand the bonding and spectroscopy of large and/or biological molecules in the condensed phase.
Topics will include: time-dependent perturbation theory, interaction of radiation with matter, electronic
and vibrational spectroscopy of polyatomic molecules, normal modes of polyatomic molecules, molecular
orbital theory, bonding in biological molecules, electronic absorption, emission, fluorescence, circular
dichroism, NMR spectroscopy, X-ray diffraction and other structural techniques, molecular modeling and
molecular dynamics and mechanics.
Chem 120A, Fall 2006
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Grading:
Midterm 1 (September 22nd, Friday)
Midterm 2 (October 27th, Friday)
Midterm 3 (November 20th, Monday)
Final
(December 12th, Tuesday 8-11 am)
Homework
14% (1/7)
14% (1/7)
14% (1/7)
43% (3/7)
15% (1/7)
No makeup midterms will be given. Do not schedule conflicts.
The Final Exam will be in Exam Group 1, on Tuesday, Dec 12th, 8-11 am.
Homework:
Homework assignments will be given out weekly and are due the following Monday. To
find the course web site go to http://www.cchem.berkeley.edu/~chem120a. Course
assignments and solutions will all be posted at this site. Copies of the solutions will also
be placed on reserve in the library.
Prerequisites:
Math 53 and 54: multivariable calculus and linear algebra and differential equations;
Physics 7B or 8B.
Mathematical Tools Needed (beyond standard calculus):
a) Elementary aspects of complex numbers:
z  x  iy , z*  x  iy , z  x 2  y 2 , exp(ix)  cos( x)  i sin( x) , etc.
b) Elementary differential equations: e.g., f '( x)  g ( x) f ( x)  0 ;
2
f "( x)  k 2 f ( x)  0 .
c) Basic linear algebra, vectors, matrices, determinants, etc.