| § 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 CH4.
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 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 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)
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 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