Foundations of Theoretical Chemistry 1200-1CHMPCHTW3
Basics of quantum chemistry: Schrödinger equation, interpretation of the wave function, quantization.
Spin and systesm of identical particles.
One-electron approximation, Hartree-Fock method for many-electron atoms.
Hydrogen atom.
Electronic configurations and terms for many-electron atoms.
Separation of motions of nuclei and electrons in molecules.
Oscillations (harmonic oscillator).
Rotations (rigid rotator).
Potential energy surface (mechanisms of chemical reactions).
Hartree-Fock method in application for chemical bonding.
Molecular orbitals, electron configurations and terms for simple molecules.
Examples of methods including electron correlation (including DFT).
Elements of statistical thermodynamics (canonical ensemble, molecular partition functions, specific heat, equilibrium constant of chemical reactions).
Total student workload: 3*25 h = 75 h.
- Participation in classes: 30 hours.
- Exam preparation: 30 hours.
- Consultations with instructors: 15 hours.
Type of course
Prerequisites (description)
Course coordinators
Term 2025Z: | Term 2024Z: |
Mode
Learning outcomes
Knowledge: The graduate knows and understands:
- advanced models of quantum chemistry and their application to the description of atoms and molecules. They are familiar with computer programs used for quantum chemistry-based calculations (K_W13).
Skills: The graduate is able to:
- apply mathematical methods to solve selected problems in chemistry, physics, and biochemistry, and use statistical methods to analyze and verify experimental data in chemical and biochemical experiments (K_U03),
- use the conceptual framework and qualitative models of quantum chemistry to analyze and interpret the properties of atoms and molecules, as well as the course of simple chemical reactions (K_U11),
- plan and carry out basic research, experiments, observations, and computer simulations in the fields of chemistry, biochemistry, and molecular biology, and critically evaluate their own results and discuss measurement errors (K_U15).
Maximum number of absences allowed: 4.
Assessment criteria
Written exam, the passing grade from 50% of points. In case of non-fulfillment of this criterion - a written correction exam during the correction session
Practical placement
not applicable
Bibliography
1. Włodzimierz Kołos, Joanna Sadlej, ,,Atom i cząsteczka", WNT, Warszawa 2007
2. Włodzimierz Kołos ,,Chemia kwantowa", PWN, Warszawa 1975.
3. Lucja Piela, "Ideas of Quantum Chemistry", Elsevier, 2007 (or subsequent editions).
4. Peter William Atkins, „Chemia fizyczna”, PWN, 2001.
Notes provided by assistant.
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: