Theoretical Chemistry
1
2019-2020
02005940
Chemistry
Portuguese
Face-to-face
SEMESTRIAL
5.0
Elective
2nd Cycle Studies - Mestrado
Recommended Prerequisites
It is recomended to have previous approval on the following courses of the 1st cycle: Computational Chemistry, Physical Chemistry and Theoretical and Structural Chemistry.
Teaching Methods
Presentation and discussion by the professor of the concepts, methods and techniques listed in the program.
Preparation of written monographic work, followed by presentation and discussion by the students.
Learning Outcomes
To learn and use quantum chemistry.
Work Placement(s)
NoSyllabus
1 - Overview of the principles of Quantum Chemistry
2 - The Hartree-Fock method
3 - Post-Hartree-Fock methods: electron correlation
4 - Basis sets
5 - Representation of molecular potential energy surfaces
6 - Molecular properties
7 - Reaction dynamics
8 - Illustration of the concepts: computational experiments.
Head Lecturer(s)
Rui Fausto Martins Ribeiro da Silva Lourenço
Assessment Methods
Assessment
Synthesis work: 50.0%
Exam: 50.0%
Bibliography
1 A.Szabo and N.S. Ostlund, Modern Quantum Chemistry (MacMilan, N.Y., 1982)
2. F. Jensen, Introduction to Computational Chemistry, (Wiley, 2007)
3. J. N. Murrell, S. Carter, S. Farantos, P. Huxley and A.J.C. Varandas, Molecular Potential Energy Functions (Wiley, 2004)
4. A. J. C. Varandas, Adv. Chem. Phys., 74, 255 (1998); Idem, Int. Rev. Phys. Chem. 19, 199 (2000); Idem, in Conical Intersections, (Wiley, 2004), Chap. 5
5. Artigos científicos (selecionados conforme necessário) | Research papers (selected according to need).