ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES: FROM THEORY TO APPLICATIONS COURSE

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                                                                                      Source: Matteo Briganti

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We are pleased to announce the offer of the course “ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES: FROM THEORY TO APPLICATIONS”, by Prof. Matteo Briganti, from the Università degli Studi di Firenze, Italy.

The course will be taught in English, in the form of Special Topics in Chemistry I (QUIM7045), with 30 hours (2 credits).

Enrollment period:  June 24 to 28, through SIGA / UFPR.

Enrollment period for isolated study course:  July 01 to 02, on PPGQ/UFPR Secretariat. (*)

Lectures:  July 08 to 19, from 8:00 a.m. to 11:00 a.m, daily.

Location: Not defined yet.

Students will need to have a notebook during classes to perform the theoretical calculation exercises.

Number of places: 15.

 

COURSE CONTENT: “ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES: FROM THEORY TO APPLICATIONS”

Atomic Orbitals. Perturbational atomic orbitals theory. Group theory. Orbital diagrams for coordination compounds. Introduction to quantum chemistry methods. Applications of the theory to compute molecular properties.

OBJECTIVES:

Construction of molecular orbital interactions through a perturbative theoretical approach in order to make the student able to sketch the electronic structure of the species under study, understand and predict their reactivity and electronic properties. Introduction of different theoretical methods to compute electronic, spectroscopic and magnetic properties of molecule-based materials.

 

PROGRAM:

  1. Atomic orbitals.Variational Theorem. Overlap integrals. Secular equations and determinants. Two orbital problem (degenerate and non-degenerate case).
  2. Perturbational atomic orbitals theory.Orbital Interaction diagrams. Three orbital problem, degenerate and non dgenerate case. Hybridization.
  3. Group theory.Point gr Character tables and irreducible representations. Projection operators. Symmetry adapted Linear Combination of Atomic Orbitals. Symmetry properties of integrals.
  4. Orbital diagrams for coordination compounds.Octahedral complexes. Pi acceptor and pi donors. Distortions from the octahedral. ML5 Mixed valence compounds. Distortion from the trigonal bipyramid to the square pyramidal geometries. ML4 complexes. Electron counting. ML3 fragment. Isolobal analogy.
  5. Introduction to computational chemistry.Hartree Fock method. Hartree Fock Operator. Canonical Equations. Static and dynamic electron correlation. Density functional theory. Kohn Sham equations. Multiconfigurational methods: configuration interaction, Complete Active Space Self Consistent Field (CASSCF). Time dependent density functional theory (TD-DFT).
  6. Exercises.The ORCA 4.0 quantum chemistry software. MOLDEN software to visualize and interpret results of quantum chemistry calculations. Aplication of different methods to simulate molecular properties, e.g. spin Hamiltonian parameters and electronic spectra.

BIBLIOGRAPHY

ALBRIGHT T.A.; BURDETT J.K.; WHANGBO M.-H. Orbital Interactions in Chemistry, 2nd edition, John Wiley & Sons, Inc., 2013.

BERSUKER I.B., Electronic Structure and Properties of Transition Metal Compounds, 2nd edition, John Wiley & Sons, Inc., 2010.

JENSEN F., Introduction to Computational Chemistry, 2nd edition, John Wiley & Sons, Inc., 2006.

SZABO A.; OSTLUND N.S. Modern Quantum Chemistry, 1st edition, revised. Dover Publications, Inc., 1996.

NEESE, F. Software update: The ORCA program system, version 4.0. Wiley Interdisciplinary Reviews: Computational Molecular Science. 2018, 8 (1), e1327. https://orcaforum.kofo.mpg.de/

SCHAFTENAAR G.; NOORDIK J.H. Molden: a pre- and post-processing program for molecular and electronic structures, J. Comput.-Aided Mol. Design, 2000, 14, 123-134. http://cheminf.cmbi.ru.nl/molden/

 

(*) Students from other MSc or PhD Programs or external to UFPR are required to complete the special registration form (Isolated Course) available on the “Forms” tab of the PPGQ web page.

(**) Enrollment in an isolated course will only take effect if there are places remaining after the enrollment of the regular students.