CHEMISTRY 120A FALL 2006 - University of California, Berkeley



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: millerwh@berkeley.edu

Professor Haw Yang

D46 Hildebrand Hall / 3-7344

Office Hours: 3-4 pm Tuesdays

Email: hawyang@berkeley.edu

GSI’s: Shervin Fatehi

17 Gilman Hall

Office Hours: To be determined during the first discussion sessions

Email: fatehi@berkeley.edu

David Swenson

10 Gilman Hall

Office Hours: To be determined during the first discussion sessions

Email: dwhs@berkeley.edu

Drew Rollins

B47 Hildebrand

Office Hours: To be determined during the first discussion sessions

Email: ice@berkeley.edu

Wei Zhang

38 Gilman Hall

Office Hours: To be determined during the first discussion sessions

Email: weiz@berkeley.edu

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) 14% (1/7)

Midterm 2 (October 27th, Friday) 14% (1/7)

Midterm 3 (November 20th, Monday) 14% (1/7)

Final (December 12th, Tuesday 8-11 am) 43% (3/7)

Homework 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 . 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:

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b) Elementary differential equations: e.g., [pic]; [pic].

c) Basic linear algebra, vectors, matrices, determinants, etc.

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