The Born-Oppenheimer approximation; non-adiabatic couplings; the electronic and vibration-rotation Schrodigner equations; atomic units; electronic cusps, electronic wave functions and energy surfaces; orbitals and spin-orbitals, Slater determinants; effects of antisymmetry; problems arising when using single determinant approximations; certain states require more than one determinant; restricted and unrestricted wave functions.
These lectures are intended to provide graduate students in chemistry and related fields, experimental chemists, and theoretical chemists specializing in other sub-disciplines with an introduction to the underpinnings of electronic structure theory. I have tried to present the material with a focus on physical and conceptual content while keeping the mathematical level appropriate to the broad audience just described. For those who want access to additional information at or a bit beyond the level of these lectures, I can recommend the following texts:
T. Helgaker, J. Olsen, and P. Jorgensen, Molecular Electronic Structure Theory, Wiley (2000). I think this is the best book to use as a source for further details about the methods introduced in these lectures.
J. Simons, and J. Nichols, Quantum Mechanics in Chemistry, Oxford University Press (1997);
J. Simons, An Introduction to Theoretical Chemistry, Cambridge University Press (2003). These two books are good at explaining the concepts underlying the equations, offer good physical pictures of what the theories contain, and make connections to experiments.
J. Simons, Energetic Principles of Chemical Reactions, Jones and Bartlett Publishers, Inc. (1983). This is a good source for making connections between electronic structure theory and reaction dynamics.
Other good sources are the web site http://simons.hec.utah.edu/TheoryPage, as well as that of the theoretical chemistry Summer School http://simons.hec.utah.edu/school where lectures on electronic structure theory, dynamics, and statistical mechanics appear.
I hope you enjoy and benefit from these lectures and I wish you the very best in your own scholarly career.
- Dr. Simons (from official website: http://www.hec.utah.edu/ESTheory/)