Degree | Type | Year | Semester |
---|---|---|---|
2501922 Nanoscience and Nanotechnology | OB | 3 | 1 |
There is no compulsory pre-requisite but it is highly advisable to have passed and keep in mind the subjects of "Chemical Link and Structure of Matter", "Mathematical Foundations", "Mechanics and Waves", Classical Physics, "Element Chemistry" and "Organic Chemistry". It is recommended to take simultaneously the subject "Quantum Phenomena I".
This subject is focused on the study and understanding of the interaction between electromagnetic radiation and matter, and how this interaction can be used in the structural characterization of molecules and materials. The subject includes some theoretical foundations involved in radiation / matter interaction and some of the most common spectroscopic techniques. For each type of spectroscopic technique, it is intended to establish a connection between the spectrum and the structural information that can be extracted. Special weight is given to molecular symmetry and group theory as a tool to explain certain spectra.
The specific objectives of the subject are the following:
- Understand the basics of the interaction between electromagnetic radiation and matter.
- Understand the rules that determine the frequencies and intensities of a transition.
- Know how to apply this knowledge to solve quantitatively and qualitatively chemical problems with the help of molecular spectroscopy.
1. Introduction to spectroscopy
Nature of electromagnetic radiation. Energy and type of radiation. Electromagnetic spectrum and spectroscopic techniques. Intensity of spectral lines.
Dipolar moment of the transition. Selection rules Spectral line width. Principle of uncertainty. Lasers
2. Rotation and vibration spectroscopy of diatomic molecules
Approach to Born-Oppenheimer and Equation of nuclear Schrödinger. Models of the rigid rotor and of the harmonic oscillator.
Selection rules. Anharmonicity. Dissociation energies.
3. Molecular symmetry
Elements and symmetry operations. Timely symmetry groups. Classification Systematic determination of the specific
group of a molecule. Applications of symmetry. Optical isomery. Dipole moment
4. Theory of groups
Group properties. Classes of symmetry elements. Reduced and irreducible representations. Species of symmetry.
Character tables. Decomposition of reductible representations in their irreducible components.
5. Vibrational spectroscopy of polyatomic molecules
Vibration of polyatomic molecules. Normal vibration modes. Types of vibrations: voltage and deformation. Symmetry of normal vibration modes. Selection rules Raman effect. Polarizability Selection rules. Application of group theory to vibrational analysis. Ruleof mutual exclusion.
6. Electronic spectroscopy
Atomic Spectroscopy. Spectral Terms. Interaction Spin Orbit. Permitted Transitions. Electronic state of diatomic molecules. Electronic transitions in diatomic molecules. Vibrational structure of electronic bands. Principle of Franck-Condon. Electronic transitions Selection rules Symmetry considerations. Fluorescence and phosphorescence. Photoelectron spectroscopy
7. Magnetic resonance spectroscopy
Nuclear spin Interaction with a magnetic field. Nuclear Magnetic Resonance (NMR). Nuclear energy levels. Selection rules. Nuclear shielding and chemical shift. Spin-spin coupling. Equivalent nuclei. First-order systems. Chemical and magnetic equivalences. Applications .Electron Spin Resonance.
Computer classroom practices
1. Vibrational spectroscopy
2. Electronic Spectroscopy
The subject will consist of three types of teaching activities:
1. Theoretical classes
The teacher will develop the contents of the program in-person or virtually, according to the instructions of the academic authorities. The contents of the theoretical classes will be available in advance on the Virtual Campus.
2. Problem classes
Several problems will be proposed for each topic, which will be solved by the students under the supervision of the teacher. Problem classes will be devoted to the discussion of the results of the problems in relation with the contents of the subject.
3. Computer classroom practices
Simulation of spectra of some molecules using quantum chemistry methods.
Title | Hours | ECTS | Learning Outcomes |
---|---|---|---|
Type: Directed | |||
Classroom practices | 4 | 0.16 | 1, 2, 3, 14, 7, 5, 8, 9, 10, 15, 12, 4, 23, 16, 17, 18, 19, 21, 24, 22, 26, 6, 25 |
Problems sessions | 15 | 0.6 | 1, 2, 3, 14, 7, 11, 5, 9, 10, 15, 12, 13, 4, 23, 17, 18, 19, 21, 24, 20, 22, 26 |
Theoretical sessions | 26 | 1.04 | 1, 2, 3, 14, 7, 11, 5, 8, 9, 10, 15, 12, 13, 4, 23, 18, 19, 21, 24, 20, 22 |
Type: Autonomous | |||
Performance of excercices | 5 | 0.2 | 1, 2, 3, 14, 7, 11, 5, 8, 10, 15, 12, 13, 4, 23, 16, 17, 18, 19, 21, 24, 20, 22, 26 |
Personal study | 65 | 2.6 |
Written exams
Throughout the course there will be two partial exams. The weights of these exams in the final mark will be 40% and 30%, respectivelly, so that the whole of the two partial exams will represent 70% of the final mark.
The minimum mark of a partial exam that allows to calculate the average of the course is 4. If these minimum ones can not be reached, at the end of the course one or both partial exams can be retrieved. The note obtained in the recovery will replace the note obtained in the first attempt. It is also possible to come up with the recoveries to improve note. In this case, the last note obtained in each partial is the one that prevails. In order to be entitled to a recovery, it is compulsory to have submitted to both partial exams.
Trace work
Throughout the course, a certain number of student tracking tests (problems solved individually or in groups, short classroom tests, etc.) will be collected. The average grade of these tests will represent 15% of the final mark
Classroom practices
During the course, two obligatory classroom practices will be carried out. The result of these practices will be evaluated through a specific test that will represent 15% of the final mark
The requirements to pass the subject are:
1. The note of each partial exam must be equal to or greater than 4
2. The average mark of the subject must be equal or superior 5
3.The completion of classroom practices is mandatory
The subject will be considered non-evaluable if neither of the two partial exams has been made. To qualify for the “Matrícula d’Honor" qualification, the marks obtained in the partial exams will be taken intoaccount preferably.
Title | Weighting | Hours | ECTS | Learning Outcomes |
---|---|---|---|---|
Classroom practices | 15 | 4 | 0.16 | 1, 2, 3, 14, 7, 11, 5, 10, 12, 13, 4, 16, 17, 18, 19, 21, 24, 20, 22 |
Exams | 70 | 5 | 0.2 | 2, 3, 14, 7, 11, 5, 8, 12, 13, 4, 17, 18, 19, 21, 24, 20, 22 |
Exercises | 15 | 1 | 0.04 | 1, 2, 14, 7, 11, 5, 8, 9, 10, 15, 12, 13, 4, 23, 16, 17, 18, 19, 21, 24, 20, 22, 26, 6, 25 |
Basic Texts:
- P. Atkins, J. de Paula, Atkins' Physical Chemistry, 8th Ed., Oxford University Press, 2005.
- C. N. Banwell, E.M. McCash, Fundamentals of Molecular Spectroscopy, 4th Ed., McGraw Hill, 1994.
Specialized texts:
- P. Atkins, R. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford University Press, 2011.