Dr. Irina Petreska, Professor
Course content:
1. Introduction. Contemporary Problems and Researches in the Quantum Theory of Molecules. Development of molecular electronics and bioinspired memory components.
2. Electronic structure of molecules. General form of the Hamiltonian of a polyatomic molecule. Adiabatic (Born-Oppenheimer) approximation. Diatomic molecules. Hydrogen molecule ion. Polyatomic molecules. Molecular orbital method. Calculation of the exchange and Coulomb integral using ellipsoidal coordinates. Application of the Hartree-Fock method to study the electronic structure of molecules. Slater's determinants for polyatomic molecules. Variational principle. Functional of the electron density. Heitler-London method of valence bonds. Interaction of configurations.
3. Short-range interactions. Dipole-dipole interaction. Van der Waals forces.
4. Rotations and vibrations in molecules. Rotational-vibrational spectra of diatomic molecules. Morse and Kratzer potential. Application of symmetry and group theory to describe vibrations in polyatomic molecules. Normal vibrational modes. Election rules.
5. Introduction to the transport processes in molecular systems. Electronic structure and conductivity. HOMO and LUMO orbitals. Molecular strings. Metal-molecule-metal junctions. Basic introduction to molecular spintronics. A review of modern experimental and theoretical results.