Chemical Bonding

Aim

The course is intended to convey basic knowledge on how the electronic structure and geometry of molecules can be obtained from the results of the elementary theory of quantum mechanics, and how molecular properties are reflected in the electronic and structural properties of various materials. The course is intended to provide the student with tools to enable the discussion of chemical bonding starting from the concept of molecular orbitals and to rationalize the shape of orbitals and spectra from infrared and Raman spectroscopy starting from symmetry considerations, plus to convey proficiencies in operating modern molecular modeling tools. At the end of a successfully completed course the student is intended to be able to:

• Give an account of elementary quantum mechanical theory and how this can be applied to infer quantization and the concept of orbitals and to execute quantum chemical calculations
• Use molecular orbital theory to explain the electronic structure of molecules
• Describe chemical bonding starting from molecular orbital theory
• Discuss various forms of chemical bonding and their relevance for the properties of materials
• Execute simple computer based molecular modelling
• Apply concepts of symmetry to classify molecular geometries, orbitals and vibrational modes and to explain the appearances of electron excitation and vibrational spectra.

Content

Quantum mechanics: the Schrödinger equation, energy quantization, wave functions, the hydrogen atom, atomic orbitals, orbital energy diagrams

Quantum chemistry: diatomic molecules, molecular orbitals, the types of chemical bonding covalent bonding, polar covalent bonding and ionic bonding, larger molecules, the Hückel approximation, computational chemistry

Symmetry: symmetry operators and symmetry elements, classification of symmetries, point groups, character tables, applications on molecular orbitals, electron excitation spectroscopy and vibrational spectroscopy

Laboratory course where molecular modelling is performed, and vibrational spectra are examined.