Ateneo - UPO

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.

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

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.

Calculus, Physics, Physical Chemistry I

Theoretical lessons.

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

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.

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.

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.