Mathematica materials for Chemistry 1999-2000
NOTEBOOK CORRUPTION PROBLEM!
Many students using the Windows PCs are finding that their
Mathematica notebooks are being corrupted (symptoms: parts of
the notebook appear as black rectangles, error messages that
say "There appears to be an error in the file named..."). We do
not have a fix for this problem, and some of your work may be
lost because of it. So far as we know, Macintosh computers
are not affected.
To avoid the problem, please be extra careful:
- Whilst working on notebooks, keep them in the local disk
drive - in C:\Temp. Use the file manager software
("My computer" or "NT Explorer") to move files to and from
your own personal space ("H:") at the start and end of your
session.
- Use a separate notebook for every section of a
Maths Lab.
- Make multiple copies, and backup to floppy disk
regularly.
- Print out important stuff (such as courseworks) regularly
so that you have a failsafe backup.
- If the corruption problem occurs, do not simply delete
the "black cells" or copy "OK cells" to a new notebook - the
problem could be hiding in things that look OK - instead use
the corruption fix program described below to separate out
definitively the bad and OK parts of a notebook.
Corrupted notebooks can be partially (often 90% plus)
recovered. Go here for advice:
Download the "Corruption.m" file and save it in your
personal filespace (H:). To use the OpenCorruptedNotebook
command, note the use of "Get File Path" in Maths Lab 2, page
1.
The Maths Lab
Lab 1: Introduction to the Maths Lab - Part 1
Full text of the notes for this lab: Mathslab1.nb
Lab 2: Introduction to the Maths Lab - Part 2
Full text of the notes for this lab: Mathslab2.nb
(WARNING: large file - you may prefer to download the zipped version)
File required for this lab: expt1.dat.
Lab 3: Position and translation vectors - The Crystal
Lattice
Full text of the notes for this lab: Mathslab3.nb
File for this lab: Crystal.nb
(notebook of Mathematica inputs).
Lab 4: Chemisorption onto a crystal surface
Full text of the notes for this lab: Mathslab4.nb
Files for this lab:
- Chemisorption.nb (notebook
of Mathematica inputs)
- Arrow3D.m (ALREADY INSTALLED IN
CHEMISTRY COMPUTER LABS) (to install this on your own
computer, the easiest place to put it is in the same location
as your working notebook, and then do "<<Arrow3D.m" to
load it, in place of the "<<" command given in the
notes)
Lab 5: Adsorption and surface migration - Energy
calculations
Full text of the notes for this lab: Mathslab5.nb
File for this lab: Energetics.nb
(notebook of Mathematica inputs).
Lab 6: Reaction kinetics and differential equations
Full text of the notes for this lab: Mathslab6.nb
Lab 7: A Newtonian model for a simple ionic reaction
Full text of the notes for this lab: Mathslab7.nb
File for this lab: Reaction.nb
(notebook of Mathematica inputs).
Mathematics modules: Experiments in Undergraduate
Mathematics
In previous years, the Maths Lab has made use of METRIC's book
Experiments in Undergraduate Mathematics:
A Mathematica-based approach. It is not required
reading any more. However, you may find it a useful book if you
have not studied, or would like to revise, A-level mathematics.
Click here for
further information, and to download extracts from the
book.
N.B. for copyright reasons, the above link is only
accessible from a computer with an explicit ".ic.ac.uk"
address.
Second Year Maths Lab: Quantum Mechanics
The Hartree-Fock self-consistent field approximation: SCF-Problem.nb
Useful links
Mathematica is created by Wolfram Research Inc. in
Illinois, USA. Their web site is well worth visiting for:
The Mathematica Student Edition is available from
Imperial College's CCS Shop. Price
details. (Note that the current College site license will
expire on 30/09/2001; the availability and cost of the Student
Edition may change radically after that point.)
Mathematica
training courses by the METRIC Project.
ARCHIVE: Mathematica materials for
Chemistry, 1998-99
Back to the METRIC home page
This page last modified on 30 March 2000.