Introductory quantum chemistry 0600-S1-O-PCK
Lectures:
1. Blackbody radiation. The photoelectron effect. Particles exhibit wave-like behaviour. Atomic spectra and the Bohr model of the hydrogen atom. The Heisenbeg uncertainty principle.
2. The quantum mechanical postulates. The Schrödinger equation. The physical meaning associated with the wave function. Probability.
3. Using quantum mechanics on simple system: the free particle, the particle in a box, the harmonic oscillator, angular motion and the rigid rotator.
4. The hydrogen atom. Eigenvalues and eigenfunctions for the total energy. The hydrogen atom orbitals. The radial probability distribution function.
5. The variational principle and variational method .
7. Many electron atoms. Helium. Introducing electron spin. Indistinguishability of electrons. The Slater determinants.
8. Quantum states for many-electron atoms and atomic spectroscopy. Good quantum numbers. Terms, levels, and states.
9. The electronic HamiltonianThe H2+ molecules. The ground and excited states. LCAO MO wave function.
10. The Born-Oppenheimer approximation. The vibrational and rotational spectroscopy of diatomic molecules. Electronic spectroscopy.
11. MO configurations of homonuclear and heteronuclear diatomic molecules.
Tutorials:
1. Classical mechanics. The Newton's equations: free particle and harmonic oscylator.
2. Observables, operators, eigenfunctions and eigenvalues. Normalisation and orthogonality. Spherical and cartesian coordinates.
3. Operators and their formulation. Hermitian and Linear operators. Commuting and noncomuting operators. Eigenfunctions, eigenvalues and experimental measurements.
4.Simple quantum chemical models: free particle, particle in a box, linear harmonic oscylator, rigid rotator, hydrogen and hydrogen like ions in practical applications. Solving a variety of tasks and problems related to the topic.
5. The vibrational, rotational, and electronic spectroscopy of diatomic molecules. Examples.
6. MO configurations of homonuclear diatomic molecules from lithium to fluorine. Heteronuclear diatomic molecules. Stable and unstable molecules and ions. Examples.
Laboratory:
1. Arithmetic in Maxima: introduction, arithmetic, addition, subtraction, scalar multiplication, division, powers. or exponentation, matrix multiplication, square root of x, float function, big numbers, precision, functions sin, cos, tg, , ctg, ln, linear and nonlinear equations, derivatives, integrals, Taylor series, matrix calculations, plots of one or more functions.
2. Maxima and Quantum Chemistry: normalization of a wave functions in one and three dimensions, calculations of operators,commutators and expectation values of different physicalvariables. Plotting graphs of functions , densities and energie of: the particle in a box, the harmonic oscillator, the rigid rotator, the hydrogen like ions, radial and angular functions (Legendre polynomials, spherical harmonics, associated Legendre polynomials, Hermite polynomials, Laguerre polynomials).
Total student workload
Learning outcomes - knowledge
Learning outcomes - skills
Learning outcomes - social competencies
Teaching methods
Observation/demonstration teaching methods
Expository teaching methods
Exploratory teaching methods
- practical
- project work
Type of course
Prerequisites
Course coordinators
Assessment criteria
Assessment methods:
Lecture:
- written examination- . W1
Tutorials:
- test and problems to solve
activity
Laboratory:
own projects
Assessment criteria:
fianl evaluation will be a combination of the final marks of two module components: written exam – 60 % and tutorials 40 %
fail- 0-49 %
satisfactory- 50-60 %
satisfactory plus- 61-65 %
good - 66—75 %
good plus- 76—80 %
very good- 81-100 %
Practical placement
not applicable
Bibliography
The course will be based on lectures notes. As references, we will use:
1. Lucjan Piela, Ideas of Quantum Chemistry, Elsevier, London, 2007.
2. IRA N. Levine, Quantum Chemistry, Prentice Hall 2008.
3. Frank Jensen, Introduction to Computational Chemistry, Wiley, Germany, 2008.
4. R. Grinter, The Quantum in Chemistry. An Experimentalist's View, John Wiley & Sons, Ltd, 2005.
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: