Ateneo - UPO

THEORY
Elements of Quantum Mechanics: angular momentum operators and spectra; rotational spectra, harmonic vibrations, hydrogen atom and basic treatment of polyelectronic systems.

Molecular energies. Calculation of potential, translational, rotational, vibrational and electronic energies.

Elements of Spectroscopy: selection rules, main techniques, interpretation of spectra.

Statistical Thermodynamics: canonical and microcanical ensembles, statistical weights, Boltzmann distribution. Calculation of the microcanonical distribution function. Thermodynamic functions.

LABORATORY
Attraverso esercitazioni di laboratorio verranno applicati i fondamenti delle spettroscopie IR e UV-Vis, della teoria dei gruppi e della cinetica delle reazioni chimiche.

Notes from the teacher
P.W. Atkins e J. De Paula, "Chimica Fisica", Zanichelli
A.C. Philips “Introduction to Quantum Mechanics”, Wiley
I. Levine “Quantum Chemistry”, Prentice Hall

THEORY
Provide the students with a quantitative description of molecular energy contributions and molecular spectroscopy. Present the concepts and the basic equations of statistical thermodynamics, showing the connections with classical thermodynamics. Illustrate some concepts of chemical kinetics. Provide a basic knowledge of Quantum Mechanical methods applied to chemistry. Communication skills: the students will be able to use a suitable chemical vocabulary in relation to the course arguments and methods. To develop his autonomous learning skills to deepen arguments of interest and his ability in making judgements and driving conclusions on the arguments treated during the course.

LABORATORY
The purpose of this course is to enable students to apply the basic notions concerning the kinetics of chemical reactions in real-world problems through laboratory experiences. These experiences allow students to acquire the required knowledge and skills to approach the use of tools normally used in chemical laboratories, such as UV-Visible and FT-IR spectrometers.

THEORY
Calculus, Physics, Physical Chemistry I

LABORATORY
It is recommend the acquisition of the topics covered in the course of Physical Chemistry II.

THEORY
Theoretical lessons in the classroom, numerical exercises led by the teacher.

LABORATORY
Introductory lectures on practical laboratory experiences, to recall the chemical-physical bases needed to understand the procedures and comment on the results. During these lessons the experiments that students will have to do in the lab will be explained in detail. The student will have to complete a laboratory book and to work in groups (two or three students) both for practical experience and for the preparation of the final written report. The ability to learn and autonomy of judgment will be taught through a collegial discussion of the results obtained during the laboratory.

THEORY
Discussion in the classroom to check the learning process during the course. Solution of exercises in the classroom.

LABORATORY
A first level of learning control is made on the basis of a discussion of the data obtained during which the students illustrate the experiences made in the laboratory and critically comment on the results. This is done at the conclusion of each specific topic discussed. Further monitoring is done on the basis of a written report.

THEORY
Oral exam, concerning the topics of Quantum Mechanics, Spectroscopy and Statistica Thermodynamics developed during the classes, to evaluate the candidate's knowledge and skills deeply and exhaustively.

LABORATORY
The final exam will include a discussion of a report of a laboratory experience and verification of learning the theoretical basis of the discipline.
The presence at the laboratory course is compulsory. It is required for the student to compile a laboratory book to develop the ability to describe a practical experience and collect data in a proper way. The student must also produce a written report containing a critical analysis of the results obtained in the experience to develop the ability to draw conclusions from the experiences and communication skills.
The final judgment will be based on the evaluation of the written report and an oral test consisting of 4 questions, two of which will be related to the discussion of two of the experiences described in the report, one will be based on the theoretical basis (illustrated during the introduction lessons) of one of the practical experiences , and one will relate to the operating principles of one of the instruments or techniques used in the laboratory.
This modality of examination allows to evaluate the ability to learn, the ability to apply them to real cases, the ability to collect and critically analyze the results obtained, the communication skills in exposing the work done.
To overcome the test, the student must at least demonstrate knowledge and understanding of the basics and their applications in the lab. Excellence is achieved by also evaluating the student's ability to reason on topics similar to those proposed in class.
The level of difficulty corresponds to the program being run and the reference texts indicated.

THEORY
The first part of the course carries on the study of basic Quantum Mechanics, already started duting Physical-chemistry I, with some applications to chemical prolems. Main topics are: the angular momentum, the hydrogen atom and the Hartree-Fock method for the description of polyelectronic systems. Some modern method for chemical calculations are breifly presented. The second part of the course deals with the definition of molecular enegy (potential and kinetic, partitioned in different contributions). For each contribution the quantum-mechanical equations needed to define the energy levels are presented, showing just the qualitative solution in most cases. Then the fundamental concepts of molecular spectroscopy are introduced, along with Einstein coefficients and spectrum shape analysis. The theoretical bases of vibrational, electronic and magnetic spectroscopies are presented. In the second part of the course, the bases of statistical thermodynamics are introduced: thermodynamic ensemble, Boltzmann distribution, and partition function. The partition functions associated to the different energy contributions described in the first part are computed, and their relation with classical thermodynamic quantities is elucidated. Finally some concepts of chemical kinetics are discussed: reaction order, Arrhenius equation, collision theory, theorey of activated complex.

LABORATORY
The basic aspects of the kinetics of chemical reactions will be treated, with particular interest on laws regulating the rate of chemical reactions. Examples of some simple reactions will be given. Kinetics parameters of more complex reactions, with particular reference to the effects caused by the presence of catalysts, will be illustrated. The procedures for resolution of exercises of kinetics applied to chemical processes will be explained. Elements of rotational and roto-vibrational spectroscopy will be recalled. The laboratory experiments will concern the use of IR and UV-Vis spectroscopies. It will be followed, with the help of different spectroscopic techniques, kinetics of a reaction catalyzed in homogeneous phase. Rotational and roto-vibrational spectra of HCl in vapour phase will be analysed. The group theory will be used to analyse the spectrum of benzene.
Students will also be shown how to effectively draft scientific reports and the laboratory notebook and will be shown how to use the teaching material for further study.

THEORY
Knowledge and understanding: knowledge of the quantum mechanical treatment of angular mommentum, harmonic oscillator, hydrogen atom and Hartree-Fock method for polyelectronic systems; knowledge and understanding of the various contributions to molecular energy and methods to compute the corresponding spectra; basic knowledge of Spectroscopy; knowledge of the comcepts and applications of Statistical Thermodynamics, for the calculation of patition functions and thrmodynamic functions; achievement of a suitable scientific language.

Applying knowledge and understanding: capacity to interpret rotational, vibrational and electronic spectra using the basic principles of molecular energies and spectroscopy; ability to compute molecular energies and corresponding partition functions; capacity to apply Boltzmann distribution to chemical problems; capacity to apply quantum mechanical methods to solve simple chemical problems.

Making judgements: skill to critically analyze the elements related to Statistical Thermodynamics or Quantum Mechanics in complex and real-life problems ; capacity to analyse critically the spectroscopic applications to real problems.

Communication skills: ability to report on scientific topics, in particular related to physical chemistry, in a precise, concise and clear manner, both in written and oral form.

Learning skills: ability to use the teaching material for a critical and reasoned study, also for a subsequent autonomous acquisition of superior knowledge and for a continuous updating.

LABORATORY
Knowledge and understanding: Basic knowledge of IR and UV-Vis spectrophotometric methods, basic of kinetics applied to chemical reactions.
Applying knowledge and
understanding: ability to collect data in a suitable way and to fill in a laboratory notebook; ability to apply the theory in the execution and understanding of the laboratory experiments and to the explanation of the results.
Making judgements: skill to critically analyze the results of the practical experiences, understanding possible errors and suggesting solutions.
Communication skills: ability to report on the work done (and generally on chemical-scientific topics) in a precise, concise and clear manner, both in written and oral form. Ability to effectively draft the final report and the laboratory notebook. Acquisition of a proper scientific language.
Learning skills: ability to use the teaching material for a critical and reasoned study, also for a subsequent autonomous acquisition of superior knowledge and for a continuous updating.
The ability to learn is followed in class by discussing the experiences carried out in the laboratory and is evaluated during the examination by discussing the reports produced by the student.