SUBJECT CARD. PREREQUISITES RELATING TO KNOWLEDGE, SKILLS AND OTHER COMPETENCES 1. Fundamental knowledge in physics and chemistry SUBJECT OBJECTIVES

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1 Wrocław University of Technology FACULTY OF CHEMISTRY Zał. nr 4 do ZW 64/01 SUBJECT CARD Name in Polish Name in English Main field of study (if applicable) Specialization (if applicable) Level and form of studies: Kind of subject Subject code Group of courses *delete as applicable Chemia teoretyczna i obliczeniowa Theoretical Chemistry Interdisciplinary doctoral studies 3 rd level, full-time / PhD studies obligatory / optional / university-wide* DCH51 NO of organized classes in 30 University (ZZU) of total student workload (CNPS) 30 Form of crediting For group of courses mark (X) final course Number of ECTS points 6 including number of ECTS points for practical (P) classes including number of ECTS points for direct teacherstudent contact (BK) classes *delete as applicable Lecture Classes Laboratory Project Seminar 3 PREREQUISITES RELATING TO KNOWLEDGE, SKILLS AND OTHER COMPETENCES 1. Fundamental knowledge in physics and chemistry C1 C C3 SUBJECT OBJECTIVES Student learns basics of quantum chemistry and its practical application. Course provides knowledge of theoretical predictions of properties for molecules, complexes, and molecular materials, and also modeling of chemical processes. The ability to evaluate usefulness of application of theoretical methods in students research. 1

2 SUBJECT EDUCATIONAL EFFECTS relating to knowledge: PEK_W01 student has profound knowledge of quantum mechanics in chemistry PEK_W0 student knows and understands selected quantum-chemical methods PEK_W03 student understands the link between theoretical methods and molecular modeling relating to skills: PEK_U01 student is able to connect theoretical methods with molecular modeling relating to social competences: PEK_K01 student understands the role of science and higher education in the field of theoretical chemistry Lec 1 Lec PROGRAMME CONTENT Form of classes - lecture Basic ideas and postulates of quantum mechanics Potential energy curves molecular mechanics, chemical thermodynamics Lec 3 Simple model problems, potential barrier, hydrogen bond, harmonic oscillator IR spectroscopy, rotator microwave spectroscopy 4 Lec 4 Hydrogen atom, spectroscopy of hydrogen atom Lec 5 Variational method, orbital approximation, Slater determinant Lec 6 Lec 7 Lec 8 Lec 9 Electronic structure of many-electron atoms, periodic table Hartree-Fock method and Hartree-Fock-Roothan method 4 Ab initio methods; atomic basis functions Chemical bond electron population analysis Lec 10 Perturbation theory, intermolecular interactions Lec 11 Electronic correlation, perspectives of computational chemistry 4 Lec 1 Quantum-chemistry software and related www page, QC software in WCSS, PCSS i ICM 30 Form of classes - class

3 Cl 1 Cl Cl 3 Cl 4 Lab 1 Lab Lab 3 Lab 4 Form of classes - laboratory Proj 1 Proj Proj 3 Proj 4 Form of classes - project Sem 1 Sem Sem 3 Sem 4 Form of classes - seminar N1 N TEACHING TOOLS USED Black board lecture Stimulation of scientific discussion with participants of the lecture EVALUATION OF SUBJECT EDUCATIONAL EFFECTS ACHIEVEMENT Evaluation F forming (during semester), C concluding (at semester end) Educational effect number Way of evaluating educational effect achievement 3

4 F1 F C = 0.xF xF PEK_U01 PEK_K01 PEK_W01 PEK_W0 PEK_W03 Evaluation of students activity during lectures Written examination at the end of semester PRIMARY AND SECONDARY LITERATURE PRIMARY LITERATURE: [1] Introduction to Quantum Mechanics in Chemistry, M. A. Ratner, G. C. Schatz, Prentice-Hall, Upper Saddle River, NJ, 000 [] Exploring Chemistry with Electronic Structure Theory, J. B. Foresman, A. Frish, Gaussian Inc., Pittsburgh, [3] Ab Initio Molecular Orbital Theory, W. J. Hehre, L. Radom, P. v R. Schleyer, J. A. Pople, Wiley, New York, [4] Ideas of Quantum Chemistry, L. Piela, Elsevier and PWN, Warszawa, 01. SECONDARY LITERATURE: [1] Curent publications in scientific journals. [] Theoretical and Computational Chemistry lectures, S. Roszak, Wydz. Chemiczny, Politechnika Wrocławska, 011. [3] Theoretical and Computational Chemistry laboratory, S. Roszak, Wydz. Chemiczny, Politechnika Wrocławska, 011. SUBJECT SUPERVISOR (NAME AND SURNAME, ADDRESS) Prof. dr hab. inż. Szczepan Roszak szczepan.roszak@pwr.wroc.pl MATRIX OF CORRELATION BETWEEN EDUCATIONAL EFFECTS FOR SUBJECT THEORETICAL CHEMISTRY AND EDUCATIONAL EFFECTS FOR MAIN FIELD OF STUDY Doctoral studies at Faculty of Chemistry Subject educational effect (knowledge) PEK_W01 Correlation between subject educational effect and educational effects defined for main field of study and specialization (if applicable)** D3_W06 I3_W06 Subject objectives*** Programme content*** Teaching tool number*** C1-C3 Lec1-Lec1 N1 PEK_W0 D3_W0 C1-C3 Lec1-Lec1 N1 4

5 PEK_W03 (skills) PEK_U01 (competences) PEK_K01 I3_W0 D3_W03 I3_W03 D3_U09 I3_U09 D3_K04 I3_K04 ** - enter symbols for main-field-of-study/specialization educational effects *** - from table above C1-C3 Lec1-Lec1 N1 C1-C3 Lec1-Lec1 N C Lec1-Lec1 N 5