Oferta de disciplina em regime condensado: ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES: FROM THEORY TO APPLICATIONS

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                                                                                      Fonte: Matteo Briganti

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Temos o prazer de comunicar a oferta da disciplina “MOLECULAR ELECTRONIC STRUCTURE AND PROPERTIES BY COMPUTATIONAL CHEMISTRY, pelo Dr. Matteo Briganti (Università degli Studi di Firenze – Florença, Itália).

A disciplina será ministrada em inglês, na forma de QUIM7045 – Tópicos Especiais em Química I (2 créditos), com o tema “Electronic Structure and Molecular Properties: from Theory to Applications“.

Período de matrículas para alunos regulares do PPGQ: 24 a 28 de junho, pelo SIGA/UFPR.

Período de matrículas para alunos externos (disciplina isolada): 01 a 02 de julho, presencialmente na Secretaria do PPGQ. (*)

Período das aulas: 08 a 19 de julho, das 8 às 11 diariamente.
Local: A definir.

Os alunos precisarão dispor de um notebook durante as aulas para a realização dos exercícios de cálculo teórico.

Número de vagas: 15.

EMENTA: 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.

OBJETIVOS:

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.

PROGRAMA:

  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.

 

REFERÊNCIAS BIBLIOGRÁFICAS:

 

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/

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(*) Alunos de outros programas devem preencher formulário de matrícula em disciplina isolada (disponibilizado no site do PPGQ, aba “Formulários”) e entregar na Secretaria do PPGQ juntamente com:
1) Para alunos de mestrado ou doutorado da UFPR: declaração de matrícula atual;
2) Para alunos externos à UFPR: justificativa da matrícula e assinatura do professor que irá ministrar a disciplina.

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(**) As matrículas dos alunos externos só serão efetivadas caso existam vagas remanescentes após a matrícula dos alunos regulares.