Ateneo - UPO

The course is organized in two parts:
6 credits (48 hours) of theory with some hours of practical laboratory exercises (Prof. Marco Milanesio)

3 credits (30 hours) laboratory (Prof. Leonardo Marchese)

THEORY (Prof. Milanesio): Notions of quantum-mechanical theory are discussed for the description of chemical systems. The student learns the elements that underlie the calculation programs of the electronic structure of chemical systems. He uses individually in the computer lab programs for the calculation of the properties of some chemical systems.

LABORATORY (Prof. Marchese): the fundamentals of IR (rotational and roto-vibrational) spectroscopy will be applied to determine some molecular parameters (i.e. bond distance and moment of inertia) of gaseous molecules (HCl and CO). Use of the least squares method and the linear regression line to correlate spectroscopic quantities.

Lecture notes prepared by the two teachers and textbook: P.W. Atkins et al., “Chimica Fisica", Zanichelli, Bologna (VI Italian edition, XI English version);

THEORY:
The course of physical chemistry aims to provide the student with the elements to understand the quantum-mechanical treatment of chemical systems (atoms, molecules and, as hints, solid materials) and their spectroscopic properties.

LABORATORY: The purpose of this course is to enable students to apply the basic notions concerning the IR spectroscopy through laboratory experiences. These experiences will allow students to acquire the required knowledge and skills to approach the use an instrument normally used in chemical laboratories, such as the FT-IR spectrometers. The student will be guided in the ability to process experimental data acquired in the laboratory.

Communication skills: the results of the experiences will first be discussed in a collegial way with the students and then they will have to be described in a report that the students will have to deliver and discuss during the examination.
This will allow acquiring the necessary communication skills and acquiring and knowing how to use an appropriate chemical vocabulary in relation to the experimental topics covered in the course, and to write reports on laboratory activities and to interpret the results of the experiments made. The communication skills will also be stimulated through the drafting of the laboratory notebook.

Autonomy of judgment: students will be stimulated to critically analyze the results obtained in practical experiences, identifying possible errors and proposing solutions.

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

Fundamentals of linear algebra and physiscs.
The theoretical part is mandatory for tackling the laboratory one

THEORY:
Lectures and computer-aided exercises. IR spectroscopy lab.

LABORATORY: introductory lectures will be provided 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:
During the lectures, examples of the macroscopic effects of quantum mechanics are discussed

LABORATORY: A first level of learning control will be 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 exams with questions on exercises and fundamentals of the course

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 3 questions, two of which will be related to the discussion of the experiences described in the report, one will be based on the theoretical basis (illustrated during the introduction lessons)
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.

THEORY:
Application of the quantum-mechanical theory to the description of multielectronic systems. The elements that underlie the calculation programs of the electronic structure of chemical systems are introduced, then used in computer exercises. In particular, the problem of solving the electrostatic Schrödinger equation for multielectronic atoms and molecules in the Born-Oppenheimer approximation is discussed: the problems related to the eigenvalues ​​and the eigenvectors of the helium atom obtained with the variational method are treated, Huckel's method , anti-symmetry principle and Slater determinants for systems with more electrons, Hartree-Fock approximation, LCAO method, rotational, vibrational and electronic spectroscopic properties. The course ends with exercises on the use of programs for solving the schrodinger equation for molecular systems of interest to the laboratory of physical chemistry.

LABORATORY:
In the introductory part, the fundamental aspects of the use of spectroscopic techniques will be analyzed with particular reference to dispersive and Fourier transform spectrophotometers. Subsequently, the fundamentals of rotational and roto-vibrational spectroscopy will be resumed: a) recall of the equations of energy levels and of the allowed transitions of a rigid rotator and of a harmonic oscillator; b) effects due to centrifugal distortion and anharmonicity. Finally, the rotational constants B, B0 and B1, and the relative moments of inertia and the bond distances of the HCl and CO molecules will be determined. In the final part of the exercise, it will be illustrated how to determine the molecular extinction coefficient of the CO molecule through the vibrational spectra recorded at various pressures.
In the introductory lessons, the method of least squares and the determination of the linear regression line will be described (calculation of the slope, the intercept and the correlation coefficient). Exercises will be performed on the application of the method through the use of an excel spreadsheet.
Finally, students will be shown how to effectively write scientific reports and the laboratory notebook and how to use the teaching material for further study.

THEORY:
Learn the fundamentals of quantum chemistry, applied to molecular systems and spectroscopy, both at theoretical and experimental levels

LABORATORY: As far as the laboratory part is concerned, the following results are expected.
Knowledge and understanding: Basic knowledge of IR spectrophotometric methods.
Ability to apply knowledge and understanding: ability to collect data correctly and maintain a laboratory notebook; ability to apply theoretical knowledge to the execution and understanding of laboratory experiments and to the interpretation of the results obtained.
Making judgements: ability to critically analyze the results obtained in practical experiences, identifying any errors and proposing solutions.
Communication skills: ability to report on the work done (and more generally on chemical-scientific topics) in a precise, concise and clear manner, both in writing and orally. Ability to effectively draft the final report and lab notebook. Acquisition of an appropriate 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 continuous updating.
The learning ability is followed in class through the discussion of the experiences carried out in the laboratory and is evaluated during the exam through the discussion of the report produced by the student.