|
Course description:
|
|
Basic concepts of quantum chemistry: Schrödinger equation, statistical interpretation of wave function. Solutions of Schrödinger equation for the one-dimensional harmonic oscillator, the rigid rotor. The eigenvalues and the wave functions of the hydrogen atom. The Born-Oppenheimer approximation and its use in molecular spectroscopy. The H2+ molecule-ion - formation of the covalent chemical bond. Atomic and molecular orbitals. One-electron approximation, the Hartree-Fock method for many-electron atoms and molecules. The electron configurations of many-electron atoms, the atomic term symbols. The electron configurations and the term symbols for molecules. The Hückel method and its simple applications to reactivities of conjugated molecules (HMO reaction indices). Qualitative molecular orbital theory of reactions, Woodward-Hoffman rule. General review of computational methods of electronic structure theory.
|
