Foundations of Theoretical Chemistry 1200-1PCHTW3
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.
Main fields of studies for MISMaP
Type of course
Prerequisites (description)
Course coordinators
Term 2025Z: | Term 2024Z: |
Mode
Learning outcomes
Knowledge: The graduate knows and understands:
- the role and place of chemistry within the structure of natural and exact sciences, as well as its contribution to the development of our civilization. They know the basic concepts and laws of chemistry, understand chemical symbolism, nomenclature, and notation, and can comprehend chemical reaction equations (K_W01),
- computer techniques useful in the work of a chemist (K_W04),
- at an advanced level, quantum chemistry: the postulates of quantum mechanics and their application to the description of atoms and molecules. They are familiar with computer programs used for calculations based on quantum chemistry (K_W10).
Maximum number of absences allowed: 4.
Skills: The graduate is able to:
- apply the conceptual framework and qualitative models of quantum chemistry to analyze and interpret the properties of atoms and molecules, the course of simple chemical reactions, as well as intermolecular interactions (K_U10).
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, ,,Chemia Kwantowa", PWN, Warszawa 1975.
2. Lucja Piela, "Ideas of quantum chemistry", Elsevier, 2007 (or subsequent editions).
3. Peter William Atkins, „Chemia fizyczna”, PWN, 2001.
Notes provided by assistant
Additional information
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