This teaching completes the preparation in Physical Chemistry by introducing the concepts of quantum mechanics. In particular, a description of atomic and molecular structure, and related electronic properties will be provided.
" Quantum physics formulates laws that govern not individuals but multitudes. It is no longer the properties but the probabilities that are the object of the description. The formulated laws no longer reveal the future of the systems under examination. They are laws that govern the variations of probabilities over time; laws relating to large aggregates of individuals." Albert Einstein and Leopold Infeld, The Evolution of Physics, 1938
The teaching, in relation to the acquisition of knowledge relating to the chemical-physical field, intends to provide the basic tools of quantum mechanics and its applications in the chemical field (for example in molecular spectroscopy). The methodological tools and the basic language of quantum chemistry will be provided, which will enable the student to understand and reinterpret, in a formal way, the basic chemical knowledge (chemical bond, wave function, radiation/matter interaction, etc. ..). Furthermore, the course aims to develop the student's skills and competences, enabling him to elaborate connections between the concepts acquired with the basic knowledge in the chemical field, and the ability to tackle problems using the formal tools of quantum mechanics.
The methodological tools and the basic language of quantum chemistry will be provided, which will allow the student to formally reinterpret the basic chemical knowledge (chemical bond, wavefunction, radiation/matter interaction, etc.) and reinterpret these concepts in a more in-depth manner.
In particular, the active participation of the student in the lectures, in the proposed self-assessments and/or exercises and in individual study (integrated by the recommended textbooks) will allow him to: - knowing in an analytical way some of the fundamental experiments that led to the crisis of classical physics; - apply this knowledge to the critical description of the experiments analyzed with a view to an experimental design; - identify the fundamental paradigms that led to the transition from classical to quantum physics; - know general aspects of quantum mechanics both from a conceptual point of view (postulates of quantum mechanics, elements of the concept of measurement, elements of the concept of operator), both historical; - to know in a circumstantial way the nature of the Hamiltonian operator and the Schrödinger equation, also through the analysis of some simple models (hole or potential barrier, two- and three-dimensional rotor, harmonic oscillator) assisted by exercises; - apply this knowledge to construct the Hamiltonian operator for generic physical systems and solve simple problems related to the studied models; - know in an adequate way the quantum mechanical problem of the solution exact hydrogen-like atom, the concept of atomic orbital, electron density, radial density; - identify the fundamental physical-mathematical aspects related to the resolution of the hydrogen atom; - apply this knowledge to solve simple problems related to the hydrogen atom; - know some basic aspects of the approximate methods used in quantum mechanics (in particular the variational method and analysis of some aspects related to perturbative method); - apply this knowledge to the variational problem of the interaction between two states; - know the concept of spin (through the analysis of the Stern-Gerlach experiment, of the postulate of quantum mechanics correlated, hints of the effect of spin-orbit coupling with examples);
- identify the fundamental physical-mathematical aspects related to spin and describe their meaning, if necessary, apply this knowledge to simple exercises related; - know in an adequate way the quantum mechanical problem related to the approximate solution of the atom multielectronic, the concept of potential and effective charge, polyelectronic wave function and its expression (concept of singlet, triplet, determinant state), the electron correlation problem, the definition of the Fock operator, the meaning of the spectroscopic notation and its derivation; - identify the fundamental physical-mathematical aspects related to the resolution of the multielectronic atom in connection with the previous atom problem hydrogenic, approximate methods and the concept of spin; - apply this knowledge to the solution of simple correlated exercises; - know in an adequate way the quantum mechanical problem related to the approximate solution of a molecule, notes on the models used with particular attention to the LCAO method, evolution of the definition of the Fock operator, description of the concept of hybridization and notes on the fundamental aspects of the nature of the covalent bond; - identify the fundamental physical-mathematical aspects related to the resolution of the quantum mechanical problem related to molecules in connection with evolution of the passage from the hydrogen-like atom to the multi-electronic one; - apply this knowledge to the description of the properties of a molecule through the construction of the diagram of molecular orbitals and solve simple ones related exercises; - know the basic chemical-physical aspects, also through semiclassical models, related to spectroscopy; - knowing analytically some specific aspects of rotational, vibrational (IR and Raman) and electronic spectroscopy; - apply this knowledge to the solution of simple correlated exercises; - acquire the correct terminology for exposing the concepts of quantum mechanics with an adequate language.
Furthermore, the teaching aims to develop the student's skills and competences, enabling him to connect the basic chemical knowledge previously acquired with the different concepts introduced in the development of this teaching.
For each conceptual block, optional handouts are provided for further study to complement the topics covered.
For a fruitful frequency it is recommended to have acquired the knowledge related to the teachings of:
- Mathematics Institutions,
- Numerical Calculus,
- General physics with laboratory,
- General and Inorganic Chemistry.
The course corresponds to 6 CFU equivalent to 150 hours of "effective" student commitment and is divided as follows: 48 hours of lectures and 102 hours of personal study. The latter include iterative teaching activities such as: self-assessment quizzes, discussion forums, in-depth materials (videos, articles, etc.), which are strongly recommended and can be chosen independently by the student.
The lecture notes are usually available (where possible with adequate advance notice) on the AulaWeb page dedicated to teaching at the same time as the relative contents are taught in the classroom (lectures).
The course, in order to meet specific needs such as student workers, has a one-to-one correspondence with a related website (made available by the University - AulaWeb service) where it is possible, through a substantially diachronic method, to access the teaching material provided: handouts, auxiliary material (optional) for in-depth study of an iterative and/or non-iterative type, discussion forum (student-teacher, student-student) for the topics associated with each lesson, self-assessment tests/quizzes.
P. W. Atkins, J. De Paula, Chimica Fisica, Zanichelli, Bologna, 2004.
P. W. Atkins, R. Friedman, Molecular Quantum Mechanics, Oxford University Press, 2007.
Optional:
James R. Barrante, Applied Mathematics for Physical Chemistry
Donald A. McQuarrie, Mathematics for Physical Chemistry
Ricevimento: All working days, by appointment.
According to the planning of the Degree Course (see the "Manifesto", the teaching relates to the first semester).
The timetable for this course is available here: EasyAcademy
The exam is oral, has a duration of at least 45 minutes and is conducted by two tenured professors.
Mind out there! In variation to the normal practice adopted in the CCS, for this course (for the purpose of better organizational management of the exam), enrollment must be made 5 working days before the exam date.
The oral test, normally, includes four questions to verify the acquisition of the concepts inherent to the topics covered in the course, synoptically:
a) General aspects of quantum mechanics and transition from classical to quantum physics (corresponding to the first four points of the program).
b) Hydrogenoic and/or polyelectronic atom (corresponding to the fifth point of the program).
c) Molecules (corresponding to the sixth point of the program).
d) Spectroscopy (corresponding to the seventh point of the program).
At the beginning of the course and on the corresponding website on AulaWeb, students are provided with a docimology table (expressed in thirtieths) with the indication of the evaluation criteria in relation to the acquisition of knowledge, skills and abilities/abilities related to the teaching and the corresponding score that can be acquired.
The exam is oral and aimed at verifying the achievement of an adequate level of knowledge of the topics developed/discussed during the lessons and the ability to use the correct terminology combined with the coherence of the exposition of the concepts.
In particular, the following will be assessed, through the discussion of topics developed in the program and/or the resolution of exercises: the depth and coherence of the knowledge acquired on quantum chemical methodologies; the ability to use this knowledge in the description of atomic and/or molecular systems; the ability to use the knowledge and skills acquired in critically describing specific cases of chemical-physical systems.
The initial question of the exam is about choosing a postulate of quantum mechanics to critically discuss (also in connection with the transition from classical to quantum physics).
For students with DSA, please refer to what is regulated by the University, in particular to point g of the following document link and in general to the following link1
For any further information not included in this documents, please contact the teacher.
