§ 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)

Inside Front Cover (Constants, Atomic Masses)

Chapter 1: Chemical Reactivity 1

Chapter 2: Concentrations and Partial Pressures 33

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 5: Photochemistry and Surface Chemistry 177

Chapter 6: Applications of Reaction Mechanisms 211

Matrix Diagonalization The *eigen*
app diagonalizes real, symmetric matrices.

Chapter 8: Thermochemistry 305

Chapter 9: Using the First Law 369

Chapter 10: Entropy, Temperature, and Heat Transfer 401

Chapter 11: The Thermodynamic Definition of Entropy 415

Chapter 12: The Statistical Definition of Entropy 437

Chapter 13: Entropy and Applications 485

Chapter 14: Focusing on Chemical Reactivity 513

Chapter 16. Foundations of Thermodynamics 553

Chapter 17: Phase Transitions in Pure Substances 585

Chapter 18: Ideal Solutions 609

Chapter 19: Real Solutions 663

Chapter 20: Chemical Equilibria 703

Chapter 21: Electrochemistry 751

Chapter 22: Linear Non-equilibrium Thermodynamics 787

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)

Inside Back Cover (Integral Tables)

Inside Front Cover (Constants, Atomic Masses)

Chapter 23: The Foundations of Quantum Mechanics 1

Chapter 24: The Quantum Mechanics of Rotation and Vibration 63

Chapter 25: Atomic Structure 99

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 CH_{4}.

Chapter 27: Rotational and Vibrational Spectroscopy 235

Chapter 28: Electronic Spectroscopy 313

Chapter 29: Magnetic Resonance Spectroscopy 379

JMM:
1st Order Multiplet Maker for spin-spin splitting multiplets.

Vicinal
Spin-Spin Coupling Constant Prediction for ^{1}H-^{1}H
^{3}J-constants in alkanes (sp^{3}-sp^{3}).

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 31: Kinetic Molecular Theory 503

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.

Appendix 1: Data Section and Integral Table 585

Inside Back Cover (Integral Table, continued)

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

*Some equations don't display properly when using the in-browser pdf reader in Chrome. For proper formatting please use Adobe Acrobat Reader directly.

Copyright Part 1: © 2012 and Part 2: © 2017 by Thomas W. Shattuck

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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The author may be contacted at twshattu@colby.edu.

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Last modified: 9/17/2021