Physical Chemistry I
Code
2212
Academic unit
Faculdade de Ciências e Tecnologia
Department
Departamento de Química
Credits
6.0
Teacher in charge
César Antonio Tonicha Laia
Weekly hours
4
Total hours
67
Teaching language
Português
Objectives
Basic concepts of quantum mechanics and their application to chemical bond theories, molecular structure, spectroscopy and electrical and magnetic properties of molecules.
Subject matter
1) Introduction to Quantum Mechanics.
Wave mechanics : wavelength, frequency and amplitude. Interference. Blackbody radiation and Planck''s law. The photoelectric effect. Wave-particle duality. Standing wave equation and Schrodinger''s equation. The de Broglie relation. Born''s probabilistic interpretation of the wave function.
Applications of Schrodinger''s equation. Particle in a box. Tunnel effect. Quantum harmonic oscillator. Rigid rotor. 3D rotation and space quantization of angular momentum
2) Electrons in atoms
The hydrogen atom. Orbitals. Polyelectronic atoms. Spectroscopic terms.
3) Molecular bonding
Born-Oppenheimer approximation. Molecular orbital theory: LCAO, variation method and secular determinant. The Huckel method: application to delocalised P bonding.
4) Molecular spectroscopy
Emission, absorption, Raman. Energy level population, selection rules. Transition dipole. Fine structure, Franck-Condon principle. Fluorescence and phosphorescence.
Microwave spectroscopy and rotational levels. Infrared spectroscopy. Vibrationa- rotational absorption bands.
5) Molecular Symmetry
Symmetry elements and operations. Groups. Classes. Matrices and characters. Representations. Classification of molecular symmetry. Applications to vibrational spectroscopy.
Bibliography
Physical Chemistry, Peter Atkins, Oxford Press,
Chemical Aplications of Group Theory, Albert Cotton, Wiley-Interscience
Molecular Symmetry and Group Theory, Alan Vincent, Wiley
Molecular Symmetry and Group Theory Robert L. Carter, John Wiley & Sons
Teaching method
Two 90 minutes lessons weekly. During the first part the professor introduces the subjects to be analyzed (theory), and through the second part the students should resolve problems, whose correction is made immediately and individually (when the number of students permits) by the professor.
In the case of laboratory sessions, students should previously study the procedures, in order to take the best profit from the experimental work.
The students can obtain procedures, and other study materials through the net.
The students are strongly advised to read the recommended bibliography, and do not base their study on the professor’s slides.