This course aims to enable participants to interpret selected experimental observations by simple quantum-chemical calculations. It is shown how calculation of electronic structure can be used for the interpretation of spectra and for understanding reactivity in chemical processes. Calculations of electronic structure is done on the basis of a molecular-orbital model using Hartree-Fock theory and simple correlated wave function models. The course comprises practical applications of standard software for the determination of molecular geometry, spectroscopic parameters and reaction paths. These include a separation of the Schrödinger equation into an electronic and a nuclear component, the solution of the electron Hamiltonian using Hartree-Fock and determination of properties of simple molecules. In addition, models for chemical reactivity - including orbital and state correlation diagrams and selection rules for thermal and photochemical processes (the Woodward-Hoffman rules) - are described. Correlation effects in connection with the formation and breaking of bonds are discussed briefly with reference to configuration interaction. The course is supplemented by exercises in the use of modern quantum chemical software, e.g. Gaussian 86.
Text-books
Notes
Evaluation
Pass/fail
ECTS-credits
10
Semester
Spring