Theoretical Chemistry

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)

No

Syllabus

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).