Università degli Studi di Perugia

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Unit DYNAMICS OF CHEMICAL REACTIONS AND STATISTICAL MECHANICS

Course
Chemical sciences
Study-unit Code
A001113
Curriculum
Theoretical chemistry and computational modelling
Teacher
Andrea Lombardi
Teachers
  • Andrea Lombardi - Didattica Ufficiale
Hours
  • 42 ore - Didattica Ufficiale - Andrea Lombardi
CFU
6
Course Regulation
Coorte 2019
Offered
2019/20
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.
Teaching methods
Face-to-face lectures.
Other information
Period: March-May 2020.
Where: Library room, third floor of the Dipartimento di Chimica Biologia e Biotecnologie, Via Elce di Sotto 8
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
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