Complements of physical chemistry
Period of duration of course
The course is directed to second year students in Chemistry. A basic knowledge of mathematical analysis, linear algebra and classical mechanics is assumed.
In general, the course aims at providing students with basic knowledge in the field of physical chemistry. Initially, the fundamentals of quantum mechanics will be discussed, from the postulates to the resolution of simple mono- and multi-dimensional systems. Then, the focus will be shifted to the quantum description of systems of chemical interest, includin hydrogen-like atoms, molecules, and the harmonic oscillator and rigid rotor models. In this context, the quantum mechanical description of angular momentum will be discussed. Finally, the methodologies employed for finding an approximate solution to the Schrödinger equation will be illustrated, including the variational principle and perturbation theory. Furthermore, students will be acquainted with reaction rate theories, fundamental concepts of chemical kinetics and theoretical methodologies appropriate for modelling and understanding the evolution of gas-phase reactions. The statistical and thermodynamic formulation of Conventional Transition State Theory (CTST) will be analysed, along with a further explanation of important terms such as partition functions, density of states, symmetry and statistical factors and tunnelling contributions. Extension of CTST to Variational Transition State Theory (VTST) will be given as a following step, along with the Rice-Ramsperger- Kassel-Marcus (RRKM) theory.
- Providing the fundamentals of quantum mechanics and their application to problems of chemical interest;
- Providing a basic theoretical ground for the comprehension of reaction rate theories and quantum chemical methods currently used in the field of gas-phase kinetics;
- Giving the basis of CTST, VTST and RRKM theories for obtaining canonical or microcanonical rate constants for elementary reactions;
- I. Levine, Quantum Chemistry, Pearson (2013);
- D. A. McQuarrie, J. D. Simon, Physical Chemistry: A Molecular Approach, University Science Books (1997);
- L. Arnaut, S. Formosinho, H. Burrows, Chemical Kinetics - From Molecular Structure to Chemical Reactivity, Elsevier, Oxford (2007);
- K. Han, T. Chu, Reaction Rate Constant Computations Theories and Applications, RSC Theoretical and Computational Chemistry Series No. 6, The Royal Society of Chemistry, Cambridge (2014).