Computational Inorganic Chemistry

Academic year 2020/2021
Lecturer Sergio Rampino

Integrative teaching

Exercises

Examination procedure

Seminars

Prerequisites

The course is suggested for Ph.D. students, though most of its contents will be accessible to students from the third year onwards. Prerequisites are the knowledge of fundamentals of general and inorganic chemistry, mathematical analysis and linear algebra.

Syllabus

The course aims at a detailed illustration of methodological apsects for a theoretical and computational study of the chemistry of transition metals and that of the newly-discovered superheavy elements. The course is made up of two modules, one focusing on theoretical aspects and another one focusing on computational aspects, the Leitmotiv being the calculation and analysis of the molecular electron density. The first module will be composed of an introductory part on electronic-structure methods and two monographic parts on relativistic effects in chemistry and on the analysis of chemical bonding in coordination compounds. In the second module more practical issues will be addressed such as high-performance computing and the use of computer-graphics and virtual-reality technologies for the analysis of volumetric data. The course will be concluded by a broad introduction to object-oriented scientific programming in modern Fortran and by an intensive session devoted to the writing of an object-oriented Fortran program for the analysis of chemical bonding.

Bibliographical references

Attila Szabo, Neil S. Olstund, Modern quantum chemistry: introduction to advanced electronic structure theory, Mineola, Dover, 1996.

Paul Popelier, Atoms in molecules. An introduction, Pearson Education, Essex, 2000.

The F language, http://www.fortran.com/F/F_bnf.html, accessed 18 June 2019.