QUIM-2625 Computational Chemistry
To have students successfully carry out quantum mechanics calculations in order to study the structure of molecules and mechanisms in chemical reactions. This course seeks to familiarize students with the computer software most commonly used today by researchers. Course content will include: molecular orbital methods, the Hartree-Fock-Roothaan theory , calculation with small molecules such as water, methane, ammonia, etc., energy calculations in larger molecules, organic molecules with 10-20 carbon atoms, heteroatoms, the theory of potential energy surface, optimization of geometries, recovery of nuclear movement in light of the Born-Oppenheimer approximation, vibrational analysis, supermolecules and chemical reactivity, the transition state theory, the study of reaction mechanisms using quantum mechanical methods, CI and DFT methods.
InstructorPeñalta Bohorquez Andres
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