Study-unit DYNAMICS OF CHEMICAL REACTIONS AND STATISTICAL MECHANICS
| Course name | Chemical sciences |
|---|---|
| Study-unit Code | A001113 |
| Curriculum | Theoretical chemistry and computational modelling |
| Lecturer | Maria Noelia Faginas Lago |
| Lecturers |
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| Hours |
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| CFU | 6 |
| Course Regulation | Coorte 2023 |
| Supplied | 2023/24 |
| Supplied other course regulation | |
| Learning activities | Caratterizzante |
| Area | Discipline chimiche inorganiche e chimico-fisiche |
| Sector | CHIM/03 |
| Type of study-unit | Obbligatorio (Required) |
| Type of learning activities | Attività formativa monodisciplinare |
| Language of instruction | English |
| Contents | Introduction to reaction dynamics. Processes in the gas phase, elementary processes of energy exchange and reactants. Photochemical processes. Unimolecular and bimolecular mechanisms. ¿ Experiments of reaction dynamics and theoretical interpretation.¿Theoretical approaches to reaction dynamics. Quantum theory, adiabatic representation, potential energy surfaces.¿Schroendinger equation: time-dependent and time-independent. Dynamics of wave packets.¿ Processes that involve multiple surfaces, photochemistry, conical intersections. Review of statistical mechanics.¿Chemical kinetics, statistical approach, transition state theory, characterization of potential energy surfaces and reaction paths.¿State-to-state dynamics and kinetics. Classical treatment of reactive processes.¿Transition from elementary and simple systems to complex systems and macromolecules.¿Examples of theoretical treatment of reactive systems, comparison with experiments and analysis of results, taken from recent literature, will be discussed and analyzed. |
| Reference texts | Lecture notes and bibliography suggested by the teacher. Suggested optional textbooks:¿-R. D. Levine "Molecular Reaction Dynamics"¿-D. J. Wales "Energy Landscapes" |
| Educational objectives | The aim of the course is to provide students with a detailed knowledge of the experimental and theoretical approach to the dynamics of chemical reactions, in order to understand and interpret reactive events at the molecular level and to clarify how the observable quantities depend on nature and from the distribution in the reagents and in the products of some physical quantities: speed, internal energy and momentum of the quantity of motion. |
| Prerequisites | Undergraduate quantum mechanics, thermodynamics and statistical mechanics level of knowledge. Knowledge of a programming language (Fortran, Python, C, C++, Laura, R.......) |
| Teaching methods | Face-to-face lectures. |
| Learning verification modality | Oral presentation about one or more topics covered during the course, followed by general questions.¿ For information about support to students with disabilities see http://www.unipg.it/disabilita-e-dsa |
| Extended program | 1. Introduction¿ 2. Background of Chemical Reactions ¿3.Definitions and models:¿ a) Cross sections for reactive collisions; b) from cross sections at rate constant¿ 4. Theoretical approaches: ¿a) introduction to molecular collision¿ b) classification of the collisions; classical models¿ 5. From macro-to micro-scopic approaches to chemical reactions¿ 6. Two body systems: the classical mechanics treatments¿ 7. Classical mechanics and computational methods: merits and limits¿ 8. The quantum treatment of few body systems¿ 9. Few body systems: semiclassical treatment and the four and more¿body formalism¿ 10. Many body systems: back to classical methods (add classical MD) 11. Statistical mechanics |