Study level
BAC +4
ECTS
7 credits
Component
Faculty of Science
Description
In this course a complete description of the structural, electronic and vibrational properties of molecules is given together with the quantum treatment of these properties in computer simulations.
In parallel the structural and electronic properties of solids is addressed with an emphasis on the properties of metals and semiconductors.
Hourly volumes* :
CM: 42H
TD : 21H
Objectives
1) Understand the peculiarities of the electronic properties of molecules
2) Understand the peculiarities of the vibrational properties of molecules
3) Be able to describe the excited states of molecules
4) Apprehend and be able to determine the electronic properties of a crystal (1D, 2D, 3D)
5) Determine from first principles the transport and thermal properties of solids
Necessary prerequisites
Differential calculus. Matrix algebra.
Knowledge control
Final exam (1)
Syllabus
7 Molecular Structure: WF methods 9h (6h CM, 3h TD)
7.1 Adiabatic Hypothesis and Born-Oppenheimer Approximation
7.2 SCF MO Treatment of Polyatomic Molecules
7.3 Electron-Correlation Methods: CI
7.4 Electron-Correlation Methods: (RS) Perturbation Theory (Mpn)
7.5 Electron-Correlation Methods: CC and MR
8 Molecular Structure: Density Functional Theory 4.5h (4.5h CM)
8.1 Hohenberg-Kohn Theorems
8.2 The Kohn-Sham Approach
8.3 Exchange-Correlation Functionals
9 Molecular Rotational and Vibrational Motion 9h (6h CM, 3h TD)
9.1 Rotation of Molecules
9.2 Vibration of Molecules
9.3 Rotation-vibration spectra of Diatomic Molecules
9.4 Vibrations of Polyatomic Molecules – IR and Raman selection rules
9.5 Anharmonicities and Coriolis forces
10 Molecular Electronic Excited States 4.5h (4.5h CM)
10.1 Franck-Condon Principle and Vibronic Transitions
10.2 The Electronic Spectra of Molecules
10.3 Spin-Forbidden Transitions
10.4 Decay of Excitations
11 Molecular Electronic Excited States Structure 4.5h (4.5h TD)
11.1 Linear Response Methods
11.2 MR Methods
12 Electronic Structure of Solids 31.5h (9pm CM, 10.5am TD)
12.1 Direct and Reciprocal Lattices
12.2 1D - Electronic Structure of the model chain (H)n
12.3 1D - Electronic Structure of the dimerized model chain (H2)n
12.4 1st Order Peierls Distortions in 1D periodic systems
12.5 2D – Electronic structure of the square lattice (H)n
12.6 Concept of Fermi surface
12.7 Bloch and Crystals Orbitals
12.8 Electronic structure of metals
12.9 Electronic structure of semiconductors
12.10 Transport Properties of solids
12.11 Thermal properties of solids