Unit STATISTICAL MECHANICS AND DYNAMICS OF CHEMICAL REACTIONS
- Course
- Chemical sciences
- Study-unit Code
- A005342
- Curriculum
- Theoretical chemistry and computational modelling
- Teacher
- Maria Noelia Faginas Lago
- Teachers
-
- Maria Noelia Faginas Lago
- Hours
- 42 ore - Maria Noelia Faginas Lago
- CFU
- 6
- Course Regulation
- Coorte 2025
- Offered
- 2025/26
- Learning activities
- Caratterizzante
- Area
- Inorganico-chimico fisico
- Academic discipline
- 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.
- Other information
- For information on support services for students with disabilities and/or DSA visit the page https://www.unipg.it/disabilita-e-dsa
- 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. Generalities. 3. Elements of thermodynamics and kinetics 4. Statistical mechanics 5. From the dynamics of elementary processes to the modeling of complex systems. -- a) cross sections for reactive collisions; b) from cross sections to rate constants. 6. Theoretical aspects: a) Generalities on the dynamics of collisions; b) classification of collisions; classical models. 7. Molecular Dynamics, Equations of Motion and Force Fields 8. Periodic Boundary Conditions. Introduction to Enhanced-Sampling Approaches 9. Umbrella Sampling and Replica Exchange 10. QM/MM and Research Examples
- Obiettivi Agenda 2030 per lo sviluppo sostenibile
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