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The course introduces students to the ideas of quantum mechanics, spectroscopy, and the electronic structure of atoms and molecules. Topics include the origins and postulates of quantum theory; applications to simple systems; the hydrogen atom; the aufbau principle of the elements; simple molecules. Spectroscopy and spectroscopic measurement; simple atomic spectra; infrared and Raman spectra of simple molecules; fluorescence; N.M.R.
Physical basis for molecular interactions and potentials for molecular simulations; Definitions of statistical ensembles, thermodynamic averages, and correlation functions; Periodic boudary conditions; Algorithms for molecular dynamics; Monte Carlo Methods; Introduction to ab initio and semi-empirical electronic structure theory.
Topics include: Canonical ensembles, fluctuations, Boltzmann/Fermi-Dirac/Bose-Einstein statistics, ideal gases, classical statistical mechanics, chemical equilibria, quantum statistics, crystals and transition state theory