Course title | Introduction to Quantum Chemistry |
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Course code | KOANCH/C916 |
Organizational form of instruction | Lecture |
Level of course | Bachelor |
Year of study | 3 |
Semester | Winter |
Number of ECTS credits | 3 |
Language of instruction | Czech |
Status of course | Compulsory-optional |
Form of instruction | Face-to-face |
Work placements | This is not an internship |
Recommended optional programme components | None |
Lecturer(s) |
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Course content |
Quantum mechanics history, postulates, operator algebra. Simple models, hydrogen atom. Particle in a potential box. Harmonic oscilator. Solution of Schrödinger equation for hydrogen atom. Basic approximations applied in quantum mechanics. Approximation in Hamiltonian in the wave function. Hartree-Fock method, ab initio methods. correlation energy calculations. Woodward-Hoffmann rules. MO LCAO approximations.
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Learning activities and teaching methods |
Monologic (reading, lecture, briefing) |
Learning outcomes |
The students should get knowledge of quantum chemical method which can be applied for the calculation of molecular structure.
Students should be able to use ab initio methods and DFT methods for the calculation of molecular structure, to understand basic calculation methods and to understand literature on these topics. |
Prerequisites |
unspecified
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Assessment methods and criteria |
Written examination
Three tests during semester. Oral exam. |
Recommended literature |
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Study plans that include the course |
Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester | |
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Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2016) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Winter |
Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2013) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Winter |
Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2015) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Winter |
Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2014) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Winter |