*Conducted in term:*2020Z

*Erasmus code:*13.3

*ECTS credits:*3

*Language:*Polish

*Organized by:*Faculty of Chemistry

*Related to study programmes:*

# Quantum Chemistry A 1200-1CHKWAW3

Basic concepts of quantum chemistry: Schrödinger equation, statistical interpretation of wavefunction. Solutions of Schrödinger equation for the particle in the one-dimensional box, the one-dimensional harmonic oscillator, the rigid rotor. The hydrogen atom, atomic orbitals. One-electron approximation, the Hartree-Fock method for many-electron atoms. The electron configurations of many-electron atoms, the atomic term symbols.The hydrogen molecule-ion - formation of the covalent chemical bond. Molecular orbitals. The electron configurations and the term symbols for diatomic molecules. Electronic structure of polyatomic molecules. The Hückel method and its simple applications to reactivities of conjugated molecules (HMO reaction indices). Qualitative molecular orbital theory of reactions, Woodward-Hoffman rule. The Born-Oppenheimer approximation and its use in molecular spectroscopy. Electronic structure of mononuclear metal complexes. Basic information about electron correlation methods.

Density functional theory (DFT)methods. Intermolecular interactions.

Term 2020Z:
Basic concepts of quantum chemistry: Schrödinger equation, statistical interpretation of a wavefunction. Solutions of Schrödinger equation for a particle in the one-dimensional box, the one-dimensional harmonic oscillator, the rigid rotor. The eigenvalues and the wavefunctions of the hydrogen atom and hydrogen-like ions. Electron spin. Symmetry of many-electron wavefunction. The variation method. One-electron approximation. The Hartree-Fock method. The electron configurations for many-electron atoms. Singlet and triplet states for the 1s2s configuration of helium. The atomic term symbols. Spin-orbit (L-S) coupling. Atoms in an external magnetic field. The H2+ molecule-ion - formation of the covalent chemical bond. The LCAO MO method. The electron configurations and the term symbols for diatomic molecules. Symmetry of molecular orbitals in polyatomic molecules. Hybrid orbitals. Electronic structure of mononuclear metal complexes. The Hückel method and its simple applications to reactivities of conjugated molecules (HMO reaction indices). Qualitative molecular orbital theory of reactions, Woodward-Hoffman rule. The Born-Oppenheimer approximation and its use in molecular spectroscopy (the potential energy curves for diatomic molecules; vibrational and rotational energy levels for different electronic states). Dissociation energy. Molecular geometry optimization. Comparison of the LCAO MO and valence-bond methods. Examples of electron correlation methods. Perturbational approach. Density functional theory methods. Intermolecular interactions. |

## Main fields of studies for MISMaP

## Prerequisites (description)

## Course coordinators

## Type of course

## Mode

## Learning outcomes

Knowledge and skills.

Student is able to analyze properties of solutions of Schrödinger equation for a particle in the one-dimensional box, the one-dimensional harmonic oscillator, the rigid rotor and the hydrogen atom or hydrogen-like ion; apply knowledge of the solutions of Schrödinger equation for the simple models to description of dynamics of atoms and molecules; apply quantum chemical language (including Hartree-Fock model) to describe electronic structure of atoms, simple molecules (within Born-Oppenheimer approximation) and mononuclear metal complexes; apply qualitative molecular orbital theory procedures to explain some simple chemical reactions

Attitude.

Student appreciates model and theoretical approaches in different aspects of life, from science and economy to everyday life; gets used to a systematic and rigorous reasoning

## Assessment criteria

Written exam. A condition to get passing grade is obtaining 50% of points.

In case of failure a written correction exam in correction exam session.

## Practical placement

no vocational training

## Bibliography

1. L. Piela, "Ideas of Quantum Chemistry", Elsevier 2014

2. John P. Lowe, "Quantum chemistry", Academic Press 2012

Term 2020Z:
Notes provided by the teacher. |

## Notes

Term 2020Z:
The lecture in year 2020/2021 will be held online asynchronically. The presence will be checked by solving tests/quizes on the Kampus educational platform |

## Additional information

Information on *level* of this course, *year of study* and semester when the course
unit is delivered, types and amount of *class hours* - can be found in course structure
diagrams of apropriate study programmes. This course is related to
the following study programmes:

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