*This course is not currently conducted!*

*Erasmus code:*13.3

*ISCED code:*0531

*ECTS credits:*unknown

*Language:*Polish

*Organized by:*Faculty of Chemistry

*Related to study programmes:*

# Quantum Chemistry Laboratory A 1200-1CHKWAL3

Introduction to Maxima computer algebra system. Solving problems concerning a particle in the one-dimensional box, the one-dimensional harmonic oscillator, the rigid rotor, the hydrogen atom and the hydrogen-like ions and the variation method with the help of selected Maxima commands. Introduction to Gaussian suite of computer codes with WebMO interface. Calculations of the electronic structure and properties of many-electron atoms and molecules on the Hartree-Fock level. Geometry optimization and calculation of vibrational frequencies of polyatomic molecules on the Hartree-Fock and DFT level. Finding transition state geometry. Characteristics of the points on the potential energy surface for polyatomic molecules. Calculations of the optimal geometries corresponding to the two minima on the potential energy surface and the transition state for a simple SN 2 reaction

## Main fields of studies for MISMaP

## Type of course

## Mode

## Prerequisites (description)

## Learning outcomes

Student is able to generate 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; to use selected commands of Maxima computer algebra system to generate plots and perform necessary calculations; to apply simple models for approximate description of electronic structure and properties of molecules; to perform simple calculations of electronic structure of atoms and molecules, their selected properties and geometry optimization using a suite of computer codes for quantum chemical computations on the Hartree-Fock and DFT level.

## Assessment criteria

Written tests and computer assignments. Passing grade is received if student obtains 50% of points for tests and for computer assignment. Detailed regulations are on subject web page. A student who fails to receive passing grade can write correction test in correction exam session.

Student can be absent 4 times under condition that missed tests and computer assignments are completed.

## Practical placement

no vocational training

## Bibliography

1. John P. Lowe, "Quantum Chemistry", Academic Press 2012

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

## 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: