Quantum Chemistry Laboratory A
General data
Course ID:  12001CHKWAL3  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 3go semestru (S1CH) 

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 HartreeFock 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 onedimensional box, the onedimensional harmonic oscillator, the rigid rotor and the hydrogen atom or hydrogenlike 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 HartreeFock and DFT level. 

Assessment methods and assessment criteria: 
Written and computer tests and assignments 

Practical placement: 
no vocational training 
Classes in period "Winter semester 2017/18" (past)
Time span:  20171001  20180126 
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 onedimensional box, the onedimensional harmonic oscillator, the rigid rotor, the hydrogen atom and the hydrogenlike 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 manyelectron atoms and molecules on the HartreeFock level. Geometry optimization and calculation of vibrational frequencies of polyatomic molecules on the HartreeFock 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 2018/19" (in progress)
Time span:  20181001  20190125 
see course schedule 
Type of class: 
Lab, 30 hours more information 

Coordinators:  Małgorzata Jeziorska  
Group instructors:  Justyna Balcerzak, Małgorzata Jeziorska, Tatiana Korona, Iwona Majewska, Michał Przybytek  
Students list:  (inaccessible to you)  
Examination:  Grading  
Full description: 
Introduction to Maxima computer algebra system. Solving problems concerning a particle in the onedimensional box, the onedimensional harmonic oscillator, the rigid rotor, the hydrogen atom and the hydrogenlike 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 manyelectron atoms and molecules on the HartreeFock level. Geometry optimization and calculation of vibrational frequencies of polyatomic molecules on the HartreeFock 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 
Copyright by University of Warsaw Faculty of Chemistry.