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Published on Mar 28, 2011
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.
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.