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Quantum Chemistry Laboratory A

General data

Course ID: 1200-1CHKWAL3 Erasmus code / ISCED: 13.3 / (0531) Chemistry
Course title: Quantum Chemistry Laboratory A Name in Polish: Chemia kwantowa A - laboratorium
Department: Faculty of Chemistry
Course groups: (in Polish) Przedmioty minimum programowego dla studentów 3-go semestru (S1-CH)
Course homepage: http://tiger.chem.uw.edu.pl/index.php?i=wdchkw
ECTS credit allocation (and other scores): 2.00
Language: Polish
Main fields of studies for MISMaP:

chemistry

Type of course:

obligatory courses

Prerequisites (description):

Skills necessary to complete courses Mathematics (level 0 or A) and Physics (A) in the Faculty of Chemistry at the University of Warsaw; basic computer skills

Mode:

(in Polish) w sali

Short description:

Gaining better understanding of the concepts presented in the lecture Quantum Chemistry A. Using simple quantum chemical models to describe properties of molecules and chemical reactions: theory and computational practice.

Full description:

Solutions of problems concerning concepts presented in the lecture Quantum Chemistry A. Selected commands of Maxima computer algebra system are used to generate plots and perform necessary calculations.

Performing calculations of electronic structure of atoms and molecules on the Hartree-Fock and density functional theory (DFT) level and geometry optimization using a suite of computer codes.

Bibliography:

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

2. Włodzimierz Kołos, "Elementy chemii kwantowej sposobem niematematycznym wyłożone", PWN Warszawa 1984

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 methods and assessment criteria:

Written and computer tests and assignments

Practical placement:

no vocational training

Classes in period "Winter semester 2016/17" (past)

Time span: 2016-10-01 - 2017-01-27
Choosen plan division:


magnify
see course schedule
Type of class: Lab, 30 hours more information
Coordinators: Małgorzata Jeziorska
Group instructors: Justyna Balcerzak, Paweł Dąbrowski-Tumański, Michał Hapka, Małgorzata Jeziorska, Tatiana Korona, Iwona Majewska, Michał Przybytek, Leszek Stolarczyk
Students list: (inaccessible to you)
Examination: Grading
Full description:

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 Gaussian03 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

Bibliography:

Written instructions provided by assistents

Classes in period "Winter semester 2017/18" (current)

Time span: 2017-10-01 - 2018-01-26
Choosen plan division:


magnify
see course schedule
Type of class: Lab, 30 hours more information
Coordinators: Małgorzata Jeziorska
Group instructors: Justyna Balcerzak, Michał Hapka, Małgorzata Jeziorska, Tatiana Korona, Iwona Majewska, Marcin Modrzejewski, Leszek Stolarczyk
Students list: (inaccessible to you)
Examination: Grading
Full description:

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 Gaussian03 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

Bibliography:

Written instructions provided by assistents

Course descriptions are protected by copyright.
Copyright by University of Warsaw Faculty of Chemistry.