| Educational guide School of Chemical Engineering |
english |
| Nanoscience and Nanotechnology (2010) |
 Subjects |
| QUANTUM PHYSICS AND CHEMISTRY |
| Contents |
| IDENTIFYING DATA | 2010_11 |
| Subject | QUANTUM PHYSICS AND CHEMISTRY | Code | 20635257 | |||||
| Study programme |
|
Cycle | 2nd | |||||
| Descriptors | Credits | Type | Year | Period | ||||
| 5 | Optional | Only annual |
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| Competences | Learning aims | Contents |
| Planning | Methodologies | Personalized attention |
| Assessment | Sources of information | Recommendations |
| Topic | Sub-topic |
| First part: preliminary concepts | Item 1. (3 hours) Introduction. Review concepts of quantum mechanics. Harmonic oscillators. Angular momentum. Rigid rotor corresponding to two particles. Hydrogen atom. Spin. Variational and Perturbational methods. Item 2. (3 hours) Born-Oppenheimer approximation. Potential energy surfaces. Conformers and isomers. Chemical reactions. Molecular mechanics. Item 3. (3 hours + 1 problems) Molecular symmetry. Symmetry elements and operators. Point groups Symmetry. Representations. |
| Second part: Electronic structure | Item 4. (9 hours + 6 hours of practice) Slater determinants. Hartree-Fock method. Electronic configurations. Roothaan equation. Bases. Systems based on open layers. Spectral terms. Relativistic effects. UHF and ROHF methods. Pseudopotencials methods. Semiempirical methods. Item 5. (6 hours + 4 hours of practice) Method of interaction configurations. Multiconfiguracional autoconsistent method. Möller-Plesset method. Coupled cluster method. Valence-binding method. Functionals of density. Theorems of Hohenberg and Kohn. Kohn-Sham method. Multilayer Method. Item 6. (3 hours + 3 hours of practice) Analysis of the wavefunction. Molecular properties. Qualitative molecular orbital theory. Chemical bond. Intermolecular interactions. Structure of nanoparticles. Quantum dots. |
| Third part: Movement and interaction with nuclear radiation | Item 7. (7 hours + 6 hours of practice) Molecular rotation. Normal modes of vibration. Characterization of minimum transition states. Transition state theory. Classical and ab initio molecular dynamics. Quantum treatment of nuclear motion. Tunneling effect. Crossover states. Electron transfer reactions. Tema 8. (3 hores + 2 de problemes) Espectroscòpies rotacional, vibracional i electrònica. Fotoquímica. Item 8. (3 hours + 2 hours of problems) Rotational, vibrational and electronic spectroscopy. Photochemistry. |
| Practicals: Laboratory sessions | Practice 1: Potential energy surfaces. Equilibrium geometries. Practice 2: Analysis of canonical and localized molecular orbitals. Practice 3: Methods of interaction configurations and multiconfiguracional autoconsistent. Practice 4: Methods Möller-Plesset and coupled cluster. Kohn-Sham method. Methods multilayer. Practice 5: Conformational changes. Reaction paths. Transition states. Practice 6: Normal modes of vibration and spectroscopic properties. Calculation of properties. Lab 7: Molecular dynamics. |
