Physical Chemistry

 

Physical Chemistry

 

Academic year 2018/2019

Course ID
MFN1343
Teachers
Degree course
Master's Degree in Materials Science
Year
1st year
Type
Basic
Credits/Recognition
8
Course disciplinary sector (SSD)
CHIM/02 - chimica fisica
Delivery
Class Lecture
Language
English
Attendance
Optional
Type of examination
Written and oral
Prerequisites
Solid basis in physics and chemistry, atomic structure, chemical bond, termodinamicand thermochemistry,
crystallography, knowledge ofspectroscopies
 
 

Course objectives

The goal in the first part of the course is to give general tools for multielectronic wave function building. In the second part the main goal is to supply theoretical tools and experimental methods for understanding the phenomena occurring at the surfaces of the materials, from adsorption to reactivity.

 

Results of learning outcomes

Understanding of the leading factors of the inter-electronic interaction, and knowledge of the most diffuse theoretical techniques for their study.

Ability to foresee, understand and study by the suitable experimental techniques the liquid-liquid,  solid-solid and in particular solid-gas interface phenomena. It is expected that the student will learn the basic principles at the basis of catalysis: types of activation of simple molecules by homogeneous systems and by surfaces, and why; which are the factors affecting the reactivity at the surfaces of different kind of materials.

 

Program

  • FIRST PART
  • SECOND PART

–        Materials quantum chemistry.
–        The multielectronic problem. Mono and multi-electronic functions; detor and antisymmetry.
–        Terms in the hamiltonian. Mono and multi particle angular momentum operators.
–        The Hartree-Fock method and equation. Matrix elements among detors: the Slater rules. The configuration Interaction, The Brillouin theorem. The Moeller Plesset perturbative scheme and the Coupled Cluster method. The Density Functional Theory.
–        Finite Groups and selection rules for the matrix elements of the hamiltonian. Projector Operator; Band theory; reciprocal space and first Brillouin zone. Bloch functions and Bloch theorem.
–        The Fermi level and Fermi surface. The multi-electronic problem for crystalline systems.

 

Course delivery

Lessons: 56 hours;

Laboratory: 16 hours

Total: 72 hours.

Attendance

The attendance at the lessons is not compulsory. The attendance at the laboratory is compulsory and cannot be less than 70% of the total.

 

Learning assessment methods

The exam is separated in two parts.

The first part of the exam (Prof. Maschio) is written.

The second part (Profs. Bordiga and Groppo) is oral. The student should be able to elaborate the results of the experiments performed in the lab in the form of graphs and to comment them. Starting from this preliminary discussion, additional questions will be done, in order to verify the knowledge of the topics developed during lessons.

The mark will result as the average of the two parts, expressed in thirties.

Italian students may sustain the exam in italian.

 

Suggested readings and bibliography

Slides and notes given by the professors

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