Text book:
T. W. Shattuck, Physical Chemistry, Academx Publishing Services, Inc., Sagamore Beach, MA. Part 1 2016, Part 2 2017 (revised 2021).
Syllabus CH341: Thermodynamics and Kinetics- Semester 1
Syllabus CH342: Quantum Mechanics, Spectroscopy, and Statistical Mechanics- Semester 2
Thermodynamics and Kinetics- Semester 1
(
Thermodynamics and Kinetics- Semester 1 2006)
Quantum Mechanics, Spectroscopy, and Statistical Mechanics- Semester 2
Thermodynamics and Kinetics- Semester 1
Quantum Mechanics, Spectroscopy, and Statistical Mechanics- Semester 2
CH341 Laboratory Manual
CH342 Laboratory Manual
Sample Exams
Molecular Structure Database
Molecular Structure Calculations (1050 small molecules, ions, and radicals)
Solve the Secular Equation HΨ = ESΨ
The Secular Equations applet solves the generalized eigen value problem, which is
used for Extended Huckel Molecular Orbital calculations.
Instructions for the Secular Equations Solver cover two examples, LiH and CH_{4}.
CNDO Molecular Orbital Program
Complete Neglect of Differential Overlap:
CNDO Molecular Orbital Applet with forms based input.
CNDO Molecular Orbital Applet with text file based input.
Mopac Molecular Orbital Program
You can download the executable file for
the OS-X version of Mopac 7 from WebMo.net (or
the old Power PC version of Mopac 6.)
Here is a test data file for BF_{3} to check out MOPAC.
Cut and paste this data
into a Word document and then save the document in "text only"
format (with "LF only" for OS-X).
Here are some
instructions on how to use MOPAC to do calculations on diatomic molecules.
into a Word document and then save the document in "text only"
format (with "LF only" for OS-X).
Here are some
instructions on how to use MOPAC to do calculations on diatomic molecules.
Cut and paste this data
into a Word document and then save the document in "text only"
format (with "LF only" for OS-X).
Here are some
instructions on how to use MOPAC to do calculations on diatomic molecules.
Here is a data file for linear ozone.
You can download the executable file for
the Windows version of Mopac 6 or
MOPAC 7
(from www.webmo.net) or
MOPAC 7 (from CCL)
Here is an application to help you write the
input file for MOPAC calculations.
You can run it from our web site or
please feel free to copy the source to your own computer. If you copy the
application to your own system, you can run it by opening the "zmatrix.html"
file from the browser menu.
MM3-Molecular Mechanics
Build the 3D-structure of a molecule, predict the enthalpy of formation,
and the normal modes of vibration. Run an MM3 molecular mechanics
calculation:
web-MM3
(The old Marvin-only version is
MarvinMM3d )
Units Conversions
Here is an
energy conversion application that you will find helpful, especially
for converting Hartrees and eV to kJ/mol.
Spectroscopy Tools
The NMR Course Homepage
has many useful resources in spectroscopy.
NMR and IR:
JCamp NMR and IR Spectrum Viewer (Spectra files with a ".dx" or ".jdx" extension)(Requires IE-11 or a recent version of Safari)
Mass Spectrometry: The
Fragment Finder
finds the possible formulas that match a given molar mass.
Then the M+1 and M+2 ratios and the exact masses of each of the possible
fragments is calculated.
Formula Finder
finds the possible formulas that match a given molar mass and several
fragments.
Then the M+1 and M+2 ratios and the exact masses of each of the possible
fragments is calculated.
Isotope Cluster
calculates the isotope pattern for a given molecular formula. It includes
3rd and 4th period representative and transition metal elements.
Dynamic NMR:
Exchange:
Chemical Exchange
Lineshape Simulation for 2 site exchange.
If you don't want to use the DHTML version use
Exchange (low resolution graphics)
for Internet Explorer.
Group Theory:
ABC is an applet that calculates the point
group for a molecule.
Statistical Mechanics:
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
is an applet that 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.
Kinetics
The
Kinetics Mechanism Simulation
application integrates the
rate laws for a mechanism with up to four reversible steps.
A short tutorial-style
introduction
will help you get started. Some
examples
are also available.
The Classical Trajectory Reaction Dynamics applets calculate trajectories
for the endothermic-late barrier
H + HF and the exothermic-early barrier
H + HBr reactions.
Excel Spreadsheets
Here are some Excel examples for A General
Approach for Calculating Speciation and Poising Capacity of Redox Systems
with Multiple Oxidation States.
These programs calculate the redox speciation, titration curves, and
pe-pH diagrams for most redox systems.
General Resources
Uncertainty Calculator does propagation
of errors calculations for any equation.
Nonlinear Least Squares Curve Fitting
does curve fits for a variety of useful
equations and gives the uncertainty in the fit parameters. A
4-parameter version
is also available.
Matrix Diagonalization The eigen JavaScript
application diagonalizes real, symmetric matrices. This application is
useful for Huckel molecular orbital calculations.
Huckel Molecular Orbital Instructions are
available.
HTML Editor is a JavaScript based HTML editor that you can use to design your own web pages.
LetrSet is a JavaScript based HTML type setter that you can use to add
fa^{n}cy
headings to your own web pages. A page of examples is available in the
LetrSet Gallery.
WWW Links
Colby - Webmo Computational Chemistry on the WWW
CH341 Links
CH342 Links
For more information or corrections contact Tom Shattuck at [email protected]
CCG has kindly supplied a teaching license for the classroom use of MOE
Colby Chemistry Home Page
Last modified: 9/1/2015