Lecture Notes and Instructional Material in Theoretical Chemistry

by Millard H. Alexander
Copyright 2010,2011,2012, 2016 Millard Alexander

I have prepared a number of chapters on advanced topics in various aspects of modern theoretical chemistry, covering

These chapters have been drawn from recent classes I have taught at the University of Maryland as well as advanced topic seminars I have given to my research group.

I have interspersed throughout these chapters a number of problems, based on Matlab and on the Molpro ab initio program suite. I have included a number of matlab .m scripts and Molpro input files in the list of chapters below, which you can also download. Please report any errors that you find, or broken links, to me.

Questions, comments, and suggestions will always be welcome. These chapters are works in progress, and will be updated from time to time. Reproduction of single copies of this Web material is permitted for individual use. Reproduction or distribution of multiple copies is not permitted without permission from the author via e-mail at mha@umd.edu.

The development of the material presented here has been supported by grants to Millard Alexander from the U. S. National Science Foundation and by the Office of Basic Energy Science, U. S. Department of Energy.

Visits
Individual chapters

Approximation_methods (19 pages; last updated 2 March, 2012)

Electronic structure of atoms (41 pages; last updated 18 June, 2012)

Electronic structure and vibration-rotation levels of small molecules (41 pages; last updated 14 May, 2012)

Electronic structure and vibration-rotation levels of small molecules: In-depth discussion of the C2 and O2 molecules (14 pages; last updated 23 Jan, 2016)

Time-dependent perturbation theory and molecular spectroscopy (30 pages; last updated 19 April, 2012)

Cross sections, rate constants, microscopic reversibility, detailed balance, and the master equation in inelastic and reactive kinetics (20 pages; last updated 24 Jun 2010)

The calculation of spin-orbit coupling constants and matrix elements in atoms and molecules (molecule part not yet finished) (21 pages; last updated 25 Jun 2010) Quantum and classical treatments of elastic scattering, time-independent treatment of inelastic scattering (49 pages; last updated 23 August 2014)