Quantum Chemistry Laboratory B
General data
Course ID:  12001CHKWBL3  Erasmus code / ISCED:  13.3 / (0531) Chemistry 
Course title:  Quantum Chemistry Laboratory B  Name in Polish:  Chemia kwantowa B  laboratorium 
Department:  Faculty of Chemistry  
Course groups: 
(in Polish) Przedmioty minimum programowego  zamienniki dla studentów 3go semestru (S1CH) 

ECTS credit allocation (and other scores):  2.00  
Language:  Polish  
Type of course:  elective courses 

Prerequisites (description):  Desirable: some computer skills (PC, Microsoft Windows operating system). 

Mode:  (in Polish) w sali 

Short description: 
Learning more details of the basic models of quantum chemistry: the theory and practice of quantumchemical computations. 

Full description: 
The program of the computer laboratory: Part I: using the mathematical manipulation program wxMaxima. 1. Cyanine dyes  the particleinabox model. 2. Spherical harmonics and hydrogenic atomic orbitals. 3. Potential energy curve for H2  the harmonic oscillator model and the rigid rotor model. 4. An application of the variational method. Part II: calculations for atoms and molecules by using the HartreeFock and KohnSham methods (the Gaussian program with the WebMO interface). 1. The electronic structure of atoms. 2. The electronic structure of diatomic molecules. 3. The electronic structure of multiatomic molecules. The geometry optimization and calculation normalmode frequencies. 4. The analysis of the isotopic substitution on the normalmode frequencies 5. The analysis of the chemicalreaction path. 6. The calculation of electronic excitation energies of molecules within the CIS model. 

Bibliography: 
1. Lucjan Piela, "Ideas of quantum chemistry", Elsevier, Amsterdam, 2007. 2. Włodzimierz Kołos, "Chemia kwantowa", PWN, Warszawa, 1978. 3. Włodzimierz Kołos, Joanna Sadlej, "Atom i cząsteczka", WNT, Warszawa, 2007. 4. James B. Foresman, AEleen Frisch, "Exploring chemistry with electronic structure methods", Gaussian, Inc., Pittsburgh, PA, 1996. 

Learning outcomes: 
Laboratory: 1. Extending the lecture knowledge. 2. Acquiring and developing the skills of problem solving in quantum mechanics and quantum chemistry. 3. Problem solving (entry 2) by using some computer tools for the symbolic manipulation of mathematical expressions. 4. Practising the basic computational techniques of quantum chemistry. 5. Learning how the computed results (entry 3) may provide the chemist with the useful information about some properties of atoms and molecules. 

Assessment methods and assessment criteria: 
The laboratory is subject to the final grade. There are two criteria for getting a positive final grade:  the acceptance one (qualititative): the mandatory presence plus a satisfactory activity (based on the returned laboratory reports);  the quantitative one, based on the quizz credits (see below). Here is how the quizz system is working: 1. At the beginning of each week (weeks 1 to 10), a student is provided with a set of 10 problems that have to be solved at home. The problem set, in the form of a .pdf file, is sent to the personal email address of the student. 2. At the beginning of each laboratory (weeks 3 to 12) there is a quizz (5  7 min.), during which the student solves a specified problem (one of the 10 described in entry 1, sent to him/her at the beginning of the previous week). The quizz is graded on the scale of 0 to 5 credits (abbreviated p.). 3. The results of 10 quizzes, added together, determine the final grade [according to the scale: unsatisfactory grade (2); satisfactory (positive) grades: 3; 3,5; 4, 4,5; 5]: below 25 p. (2), 25  29 p. (3), 30  34 p. (3,5), 35  39 p. (4), 40  44 p. (4,5), 45  50 p. (5). 4. Students with the laboratory final grade 4,5 or 5 may enter a short quizz (3 problems, analogous to that of sets 1  10, see entry 1). When the performance of a student is satisfactory (there is no quantitative criterion), he/she is exempt from the final exam (corresponding to the lecture). Then, his/her final exam grade is the same as the finaal laboratory grade. 5. A second opportunity of getting a positive grade for the laboratory (or makingup the initial grade corresponding to entry 3) is passing the collective quizz (10 problems, 90 min.) offered in the last week of the course (on a day different from that of the laboratory one). The results of the collective quizz are graded as in entry 3, giving rise to the laboratory final grade. Students with the laboratory final grade 4,5 or 5 will be exempt fom the final exam, see entry 4. 

Practical placement: 
No 
Classes in period "Winter semester 2020/21" (past)
Time span:  20201001  20210131 
see course schedule 
Type of class: 
Lab, 30 hours more information 

Coordinators:  Leszek Stolarczyk  
Group instructors:  Leszek Stolarczyk  
Students list:  (inaccessible to you)  
Examination:  Grading 
Copyright by University of Warsaw.