Physical Chemistry III: Introduction to Computational Chemistry

Fall 2006

Instructor: D. P. Ridge, 106LDL. X1197, dpr@chem.udel.edu, Office Hour WR11

Assigned work: 2 Hour Exams (one take home), homework, final(take home).

Text: Physical Chemistry, 8 th Ed., P. Atkins and J. de Paula

Topics (Chapters in Atkins, lectures)

Molecular Interactions (18, 3)

Dipoles, polarizability, permittivity and refractive index

Interactions between dipoles

Repulsive and total interactions

Molecular interactions in gases

Molecular interactions in liquids (See Chap. 17.6, we omit 18.6&18.7)

Force Fields

Exercises: 18.1b, 18.2b, 18.4b, 18.6b, 18.7b, 18.9b. Problems: 18.22

Statistical Thermodynamics: Fundamentals (16, 3)

Distribution of States

Internal Energy

Statistical Entropy

Canonical Partition Function

Exercises: 16.3b, 16.6b, 16.9b, 16.10b, 16.11b. Problems: 16.8

Statistical Thermodynamics: Applications (17, 4)

Mean energies

Heat capacities

Equilibrium constants

Exercises: 17.2b, 17.5b, 17.8b, 17.10b, 17.14b. Problem: 17.10

Macromolecules and aggregates: Determination of Size and Shape (19, 2)

Mass Spectrometry

Laser light scattering

Ultracentrifugation, Electrophoresis, SEC, Viscosity

Exercises: 19.4b, 19.6b, 19.8b. Problem:19.26.

Macromolecules and aggregates: Structure and Dynamics (19, 2)

Levels of Structure

Random coils

Structure of Proteins and Nucleic acids

Cooperative phenomena in polymers

Force Fields and Molecular dynamics simulations

Introduction to Molecular dynamics using Insight II

Exercises: 19.1b, 19.2b, 19.12b.

Macromolecules and aggregates: Self-assembly (19, 2)

Colloids

Micelles and biological membranes

Surface films

Discussion Question: 19.6, 19.9.

The Solid State(20, 3)

Lattices and unit cells

X-ray diffraction

Metallic solids

Ionic solids

Molecular solids

Mechanical electrical and magnetic properties

Exercises: 20.1b, 20.3b, 20.5b, 20.10b, 20.14b, 20.21b, 20.23b, 20.30b

Molecular Orbital Theory for Polyatomic Molecules(11, 4)

Huckel Theory

Extended Huckel Theory

Self-consistent field calculations

Using Gaussian

Exercises: 11.12b, 11.13b. Problems: 11.18, 11.20.

Spectroscopy of Polyatomic Molecules(13&14, 2)

Vibrational Spectroscopy

Electronic Spectroscopy

Fates of Excited States and Lasers

Photoelectron Spectroscopy

Exercises: 13.14b, 13.23b, 13.25b. Discussion Question: 14.8. Exercises: 14.9b, 14.11b, 14.26.

Reaction Dynamics(24&25, 3)

Activated complex theory and statistical thermodynamics

Growth, adsorption and catalysis at solid surfaces

Exercise: 24.14b, Discussion Question: 25.2. Exercises: 25.9b, 25.10b.