§ Tom Shattuck's Physical Chemistry text Web Site §

My Physical Chemistry Course Pages are at Physical Chemistry (CH341-342)

My NMR Course Web pages are at NMR Spectroscopy (CH255J)

The Molecular Structure Database is at Molecular Structure Calculations
This database contains over 1050 small molecules, ions, and radicals with careful molecular orbital calculations (at the LSDA-VWN density functional level)

An undergraduate text for a two semester course.

### Part 1: Chemical Kinetics, Thermodynamics, Electrochemistry

Chapter 3: Kinetics 75
Nonlinear Least Squares Curve Fitting does curve fits for a variety of useful equations and gives the uncertainty in the fit parameters (4-parameter version)
Uncertainty Calculator does propagation of errors calculations for any equation.

Chapter 4: Kinetic Mechanisms 125
Kinetics Mechanism Simulation integrates the rate laws for a mechanism. A tutorial introduction and examples are available.

Chapter 6: Applications of Reaction Mechanisms 211
Matrix Diagonalization The eigen app diagonalizes real, symmetric matrices.

Appendix 1: Propagation of Errors 797
Uncertainty Calculator does propagation of errors calculations for any equation.

Appendix 2: Least Squares Curve Fitting 800
Nonlinear Least Squares Curve Fitting does curve fits for a variety of useful equations and gives the uncertainty in the fit parameters (4-parameter version)

### Part 2: Quantum Mechanics, Spectroscopy, Statistical Mechanics

Chapter 26: Molecular Structure (Molecular Orbital Theory) 165
CNDO Molecular Orbital Applet with forms based input.
CNDO Molecular Orbital Applet with text file based input.
Matrix Diagonalization The eigen app diagonalizes real, symmetric matrices.
Secular Equations applet solves the generalized eigen value problem, which is used for Extended Huckel Molecular Orbital calculations.
Secular Equations Applet Instructions for the Secular Equations Solver covers two examples, LiH and CH4.

Chapter 29: Magnetic Resonance Spectroscopy 379
JMM: 1st Order Multiplet Maker for spin-spin splitting multiplets.
Vicinal Spin-Spin Coupling Constant Prediction for 1H-1H 3J-constants in alkanes (sp3-sp3).
JD: Spin-Spin Splitting Simulation for up to six spins.
Exchange: Chemical Exchange Lineshape Simulation for 2 site exchange.

Chapter 30: Statistical Mechanics 445
ABC is an applet that calculates the point group, Principal Moments of Inertia, Rotational Constants, and Entropy of Rotation of a polyatomic molecule
Equilibrium Constants from Molecular Structure uses statistical mechanics to calculate the equilibrium constant for a simple bimolecular
chemical reaction involving diatomic molecules and atoms.
Equilibrium Constants for Polyatomics is for reactions involving polyatomic molecules

Chapter 32: Reaction Dynamics 539
The "Classical Trajectory Reaction Dynamics" applets calculate trajectories for the endothermic-late barrier H + HF and the exothermic-early barrier H + HBr reactions.

Part 1: Kinetics, Thermodynamics, and Electrochemistry:
Chapter:
1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22.
and all in one file: Ch 1-22.

Part 2: Quantumn Mechanics, Spectroscopy, and Statistical Mechanics:
Chapter: 23, 24, 25, 26, 27, 28, 29, 30, 31, 32.
and all in one file: Ch 23-32

Copyright © Barry Honig's Research Lab, Picture of examples of GRASP Features, http://luna.bioc/columbia.edu. Used by Permission.
Copyright © Stirling Energy Systems, Inc. Solar Dish-engine System, November 9,2004. Used by permission, Sandia National Laboratories, http://www.sandia.gov/index.html.

This online access is provided for review purposes only for a single individual.

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