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).
Introduction QSAR. Elements of statistical thermodynamics (canonical ensemble, molecular partition functions, specific heat, equilibrium constant of chemical reactions).

Main fields of studies for MISMaP

chemistry

Type of course

obligatory courses

Prerequisites (description)

Knowledge of mathematics and physics on the "A" level (in case of mathematics also "0" level) as provided for 1st-year students at the Faculty of Chemistry (UW) or an equivalent level, basic computer skills

Course coordinators

Tatiana Korona

Mode

Classroom

Learning outcomes

Knowledge and skills.

Student:
- analyzes properties of solutions of the Schrödinger equation for simple models for an approximate description of dynamics of atoms and molecules;
- utilized the language of theoretical chemistry (including orbitals from Hartree-Fock theory) for a description of electronic structure of atoms and molecules;
- applies qualitative models of quantum chemistry for explaining simple chemical reactions

Attitude

Student:
- appreciates theoretical approach in various aspect of science and life
- acquires habits of disciplined and orderly thinking

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

Włodzimierz Kołos, Joanna Sadlej, ,,Atom i cząsteczka", WNT, Warszawa 2007

Notes provided by assistant

Additional information

Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system:

Description of 1200-1PCHTW3 in USOSweb