CHGN 351 A&B FALL 2007
PHYSICAL CHEMISTRY I:
INSTRUCTOR: Prof. David Wu
Office Hours: 429 Alderson, MF 2-3 and W 4-6
e-mail: dwu@mines.edu
TEXTBOOK: Physical Chemistry: A Molecular Approach
by McQuarrie and Simon
Some supplemental notes will be provided.
COURSE TIMES: MWF 1:00-1:50 , Brown Building 201
LAB / RECITATION Recitations and labs alternate weeks: labs start the 1st full week
COURSE: Wet Labs will be held in Coolbaugh Hall 320
Dry Labs will be held in the CTLM B60
LAB / RECITATION Prof. Paul Jagodzinski (pwjag@mines.edu)
INSTRUCTORS: Office Hours: 267 Chauvenet, M 4-6, W 3-6, but e-mail first.
Prof. David Wu (dwu@mines.edu)
TA: Matt Sauer (masauer@mines.edu)
TA/Grader: Paul Bordoni (pbordoni@mines.edu)
PREREQUISITES: CHGN 124, DCGN 209, MACS 315
EXAMS: Two in-class or evening exams (TBA) at dates
approximately 1/3 and 2/3 into the semester.
HOMEWORK: Some solutions are available, but credit will not be given for
simply copying the answers. Working together is encouraged.
GRADING: Homework 15%
Exam 1 20%
Exam 2 20%
Lab 15%
Final 30%
* All labs must be completed to receive a grade in CHGN 351.
CLASS COUNCIL: Need a handful of volunteers to meet regularly about the class.
CHGN 351 A&B FALL 2007
COURSE PHILOSOPHY
Physical chemistry is a demanding subject due both to its exceptional breadth and to its
rigor. It is, however, these same two qualities that make it so useful in scientific or engineering
endeavors. The building of knowledge is both horizontal (varied principles) and vertical
(principles building on each other).
Quantum mechanics represents a radical and classically non-intuitive (counter to
“common sense”) way of thinking about physical phenomena. To help develop intuition, a
simple exercise or question, meant to stimulate reflection, will regularly be given in class and
discussed briefly in the following class. Before discussion, we may occasionally ask for written
answers (a paragraph or so) to help us make sure the ideas are getting across. There will also be
approximately weekly graded homework assignments to allow you to sink your teeth into more
involved questions, and to let you develop some of the basic problem-solving skills.
PARTICIPATION
You will be expected to take responsibility for your learning and progress in this course.
Part of this process is your active participation, both in the classroom and outside. In the
classroom, you will be expected to actively engage in discussions and question, and you will
occasionally be expected to prepare material for the entire class.
COURSE OBJECTIVES
1. To provide a deeper understanding of the physical chemistry principles introduced in
introductory chemistry courses
2. To teach students the fundamental concepts and methods of quantum mechanics to prepare
for the application of these principles to the study of atoms and molecules, including
chemical bonding and spectroscopy. Modern computational methods as applied to physical
chemical problems will be part of this process
3. To provide students a molecular-based understanding for learning further advanced topics
and domains of physical chemistry to be covered in CHGN 353, such as chemical kinetics,
catalysis, electrochemistry, surface and macromolecular chemistry
4. To provide the knowledge and intuition of molecular scale processes that allow
rationalization of how molecular scale parameters can affect macroscopic properties
Quantum Chemistry
1. To build intuition for the radical concepts introduced by the quantum theory
2. To acquire proficiency in attacking and solving quantum chemical problems--skills
needed for future work in molecular level science and engineering
3. To have an appreciation for the historical context, as well as the startling philosophical
consequences of the quantum theory
4. To enable critical and intelligent use of quantum computational software packages, which
are becoming a standard tool in research and industry
CHGN 351 A&B FALL 2007
COURSE OUTLINE
I. Simple Ideas about Particles
A. Kinetic, Potential and Total Energy
B. Potential Energy and Forces
II. Elementary Principles of Quantum Theory
A. Historical aspects, atomic spectra, wave-particle duality
B. Uncertainty Principle
C. Free Particle Wave Equation in One Dimension
D. Probability Distribution and Average Values
E. Free Particle Wave Equation in Three Dimensions; Separation of Variables
F. Schroedinger’s Wave Equation for a Particle with Potential Energy; the
Hamiltonian Operator
G. Solution of Schroedinger’s Equation for the Harmonic Oscillator
H. Postulates of Quantum Theory
III. Atoms
A. One Electron (e.g. H)
1. Hamiltonian and separation of variables in Schroedinger’s Equations
2. Orbitals and Angular Momentum
B. Many Electron Atoms
1. Helium atom Hamiltonian and Approximate Solutions
2. Lithium atom, the Pauli exclusion principle and electron spin
3. The periodic table
IV. Molecules and Chemical Bonding
A. Types of Bonding: Ionic, Covalent, etc.
B. The Hydrogen Molecules
1. Valence-bond treatment
2. Molecular-bond treatment
3. The variational principle
C. Molecular Orbitals Treatment of More Complex Molecules
V. Spectroscopy
A. Separation of Electronic and Nuclear Motion
B. Rotational and Vibrational Spectra of Diatomic Molecules
C. Electronic Transitions
D. Rotational and Vibrational Spectra of Polyatomic Molecules
E. Raman Spectra
F. Magnetic Resonance
VI. Electrical Properties of Atoms and Molecules
A. Dipole Moments
B. Polarizability
C. Van der Waals Interactions
VII. Conductivity, Localization and Broken Symmetry
A. Band structure of Solids
B. Mixed Valency
CHGN 351 A&B FALL 2007
OTHER REFERENCES
Quantum Chemistry
1. Physical Chemistry, 7th Ed., P. Atkins and DePaula
2. Quantum Chemistry, 4th Ed., Ira N. Levine
3. Atoms and Molecules, Martin Karplus and Richard N. Porter
4. What is Quantum Mechanics?: A Physics Adventure, by Transnational College of LEX
LABORATORY
The accompanying laboratory period will consist of matched “wet” and “dry” exercises
in alternating weeks, loosely following the progress of the lecture material. These laboratory
exercises will develop concepts such as the application of simple particle-in-a-box concepts to
spectra of dye molecules; wave nature of matter and the mathematical description in terms of
basis sets; intermolecular potentials and structure as reflected in electronic, vibrational and
rotational and spectroscopy; application of computational chemistry software (such as
SPARTAN) to chemical problems such as kinetics and transition state determination;
thermodynamic measurements and statistical mechanical calculations based on microscopic
structure.
Lab writeups are due two weeks after the labs are performed.
