Quantum Chemistry
A.Y. 2018/2019
Learning objectives
Acquisition of the basic concepts of quantum theory (wave function, Schrodinger equation, quantization of energy levels, etc.) and their utilization in the description of atoms and molecules.
Expected learning outcomes
Undefined
Lesson period: First semester
Assessment methods: Esame
Assessment result: voto verbalizzato in trentesimi
Single course
This course cannot be attended as a single course. Please check our list of single courses to find the ones available for enrolment.
Course syllabus and organization
Single session
Responsible
Lesson period
First semester
Course syllabus
The Dawn of Quantum Theory:
Blackbody Radiation, Photoelectric Effect, Vibration of Atoms in Crystals, Hydrogen Atomic Spectrum, De Broglie Waves, Uncertainty Principle.
The Classical Wave Equation: One-Dimensional W. E., Separation of Variables, Superposition of Normal Modes, Vibrating Membrane.
The Schroedinger Equation: Linear Operators, Eigenvalue Problems, Interpretation of the Wave Function, Average Quantities, Particle in a Box, Tunneling.
The Postulates of Quantum Mechanics: State Functions, Observable Quantities and Eigenvalues, Commutators, Hermitian Operators, Commutating Operators, Time Dependent Schroedinger Equation.
The Harmonic Oscillator: Energy Levels and Wave Functions, Hermite Polynomials, H.O. as a Model of a Diatomic Molecule.
The Rigid Rotator: Energy Levels and Spherical Harmonics.
The Hydrogen Atom: Energy Levels and Orbitals.
Approximation Methods: Variational Method, time-independent and time-dependent Perturbation Theory.
Many Electron Atoms: Hartree Fock Equations, Self Consistent Field, Antisymmetry of the Wave Function, Slater Determinant, Atomic Term Symbols, the Thomas-Fermi and Thomas-Fermi-Dirac method.
Molecules: Born-Oppenheimer Approximation, Molecular Orbital Theory, SCF-LCAO.MO Wave Function, Hartree-Fock-Roothaan Equations. Post-Hartree-Fock methods: configuration interactions, CI, Full CI, multiconfiguration methods, Moeller-Plesset many-body perturbation theory, coupled-cluster methods. Density Functional Theory (DFT), the Hohenenberg-Kohn theorems and the correlation-exchange functional.
Blackbody Radiation, Photoelectric Effect, Vibration of Atoms in Crystals, Hydrogen Atomic Spectrum, De Broglie Waves, Uncertainty Principle.
The Classical Wave Equation: One-Dimensional W. E., Separation of Variables, Superposition of Normal Modes, Vibrating Membrane.
The Schroedinger Equation: Linear Operators, Eigenvalue Problems, Interpretation of the Wave Function, Average Quantities, Particle in a Box, Tunneling.
The Postulates of Quantum Mechanics: State Functions, Observable Quantities and Eigenvalues, Commutators, Hermitian Operators, Commutating Operators, Time Dependent Schroedinger Equation.
The Harmonic Oscillator: Energy Levels and Wave Functions, Hermite Polynomials, H.O. as a Model of a Diatomic Molecule.
The Rigid Rotator: Energy Levels and Spherical Harmonics.
The Hydrogen Atom: Energy Levels and Orbitals.
Approximation Methods: Variational Method, time-independent and time-dependent Perturbation Theory.
Many Electron Atoms: Hartree Fock Equations, Self Consistent Field, Antisymmetry of the Wave Function, Slater Determinant, Atomic Term Symbols, the Thomas-Fermi and Thomas-Fermi-Dirac method.
Molecules: Born-Oppenheimer Approximation, Molecular Orbital Theory, SCF-LCAO.MO Wave Function, Hartree-Fock-Roothaan Equations. Post-Hartree-Fock methods: configuration interactions, CI, Full CI, multiconfiguration methods, Moeller-Plesset many-body perturbation theory, coupled-cluster methods. Density Functional Theory (DFT), the Hohenenberg-Kohn theorems and the correlation-exchange functional.
CHIM/02 - PHYSICAL CHEMISTRY - University credits: 6
Lessons: 48 hours
Professors:
Ceotto Michele, Sironi Maurizio
Professor(s)