Computational modeling of organometallic systems - Module I
Period of duration of course
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.
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.
The course aims at providing skills and advanced tools for modeling and characterizing the chemical bond in coordination compounds. At the end of the course, the students will have gained familiarity with a robust programming paradigm and will have developed on their own a program for the analysis of chemical bonding. The preparation and typology of the final exam will be occasion of contact with frontier research topics.
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.