Theoretical and Structural Chemistry

Recommended Prerequisites

All curricular units of mathematics, physics, and chemistry of the 1st year.

Teaching Methods

Lectures with presentation and discussion of concepts, methods and techniques of quantum chemistry. Aiming at a more active participation, the course runs interactively, giving to the students a prominent role in the preparation and discussion of topics; tutorial classes with discussion of exercises and problems.

Learning Outcomes

The main objective of the Theoretical and Structural Chemistry course is to provide an introduction to atomic and molecular structure based on quantum mechanics.

Work Placement(s)

No

Syllabus

Reviews of classical mechanics
A. Concepts in molecular structure: phenomenological introduction.
B. Theoretical notions of molecular structure
1 - wave-particle duality and the uncertainty principle
2 - wave formulation of quantum mechanics
3 - Quantum Mechanics: axiomatic formulation development and theorems
4 - Some models with exact solution of the Schrödinger equation
5 - Angular momentum
6 - Methods for the approximate solution of the Schrödinger equation
7 - Many-electron atoms
8 - Molecular electronic structure: fundamentals and examples.

Head Lecturer(s)

Rui Fausto Martins Ribeiro da Silva Lourenço

Assessment Methods

Assessment
Exam: 100.0%

Bibliography

A.J.C Varandas, Introdução à Mecânica Quântica em Química, 1997

P.A. Cox, Introduction to Quantum theory and Atomic Structure, Oxford Chemistry Primers 37, 1996.

M.J. Winter Chemical Bonding, Oxford Chemistry Primers 15, 1994

J.M Brown, Molecular Spectroscopy, Oxford Chemistry Primers 55, 1998.

 

Bibliogragia complementar e/ou mais avançada | Complementary and/or more advanced bibliography

P.W. Atkins, Physical Chemistry (várias edições, algumas delas em português)

D.A McQuarrie, J.D. Simon, Physical Chemistry, University Science Books,1997

I.R. Levine, Quantum Chemistry (Prentice Hall, New Jersey, 2000)

P. W. Atkins e RS Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford, 1997.