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source: ESTLecture2009 2011年4月2日
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.
About Jack:
Jack Simons is Henry Erying Scientist and Professor of Chemistry at the University of Utah. He grew up in Girard, Ohio, earned his B. S. degree in chemistry at Case institute of Technology in 1967 and his Ph. D. in theoretical chemistry at the University of Wisconsin in 1970. After a postdoctoral year at MIT, he joined the Utah Chemistry faculty in 1971. Jack is the author of more than 320 papers, 5 textbooks, and several web sites on theory ( http://simons.hec.utah.edu/publicatio... ), and he has mentored more than 65 Ph. D. and postdoctoral students at Utah.
Lecture 00-Introduction to Jack Simons Electronic Structure Theory 8:23
Lecture 01-Born-Oppenheimer approximation 1:20:01
Lecture 02-Hartree-Fock 1:02:00
Lecture 03-Dynamical pair correlations 34:47
Lecture 04-Linear combinations of atomic orbitals 50:49
Lecture 05-Basis sets 21:59
Lecture 06-Møller-Plesset perturbation theory 27:46
Lecture 07-Configuration interaction theory 29:03
Lecture 08-Coupled-cluster theory 31:38
Lecture 09-Theory- Metastable anions 46:46
Lecture 10-Theory- Error trends 8:57
Lecture 11-Density functional theory 58:02
Lecture 12-Gradients and reaction paths 1:06:53
Original page of the Electronic Structure Theory lecture series can be found:
http://www.hec.utah.edu/ESTheory/
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