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Selected sections of theoretical chemistry

ВБ.5.06

Вибіркова дисципліна для ОП

Second

2022/2023

3 Semester

4

P1. Know and understand the scientific concepts and modern theories of chemistry, as well as the fundamental foundations of related sciences. P2. Deeply understand the basic facts, concepts, principles of theory related to the subject area mastered during the master's program, use them to solve complex tasks and problems, as well as conduct research in the relevant field of chemistry. P.5 To know the methods of computer modeling of the structure, parameters and dynamics of chemical systems. R.9 Collect, evaluate, and analyze data needed to solve complex chemistry problems using appropriate methods and data tools. P.13 Analyze scientific problems and propose their solution at an abstract level by decomposing them into components that can be investigated separately.

Full-time form

Students must know higher mathematics, physics, the basics of quantum chemistry and physical chemistry, be able to apply knowledge of higher mathematics, physics, quantum and physical chemistry for the analysis and description of chemical systems, possess elementary skills of differential and integral calculus.

The theoretical foundations of the basic modern methods of quantum-chemical calculations and the theoretical foundations of non-equilibrium thermodynamics are considered. Students get acquainted with the methodological basis of modern software packages used for quantum-chemical modeling of chemical systems, as well as for linear stability analysis of complex chemical reactions. The role of self-organization processes in self-oscillating chemical processes, material chemistry, and biological systems is considered.

1. John C. Slater Quantum Theory of Molecules and Solids. Volume 1, Electronic Structure of Molecules New York: McGraw-Hill Book Co., Inc., 1963. - 485 pp. 2. F. Jensen. Introduction to computational chemistry. New York: J. Wiley&Sons, 2001. - 429 p. 3. A. Szabo, N. Ostlund Modern quantum chemistry. Introduction to advanced electronic theory. Dover publ., 1989. 4. Bulavin L.A., Havryushenko D.A., Sysoev V.M. Thermodynamics: Education. manual - K.: VOC "Kyiv University", 2004. -150 p 5. L.A. Bulavin, D.A. Havryushenko, V.M. Sysoev. Nonequilibrium thermodynamics. Part 1. Diffusion equation. K.: VOC Kyiv University, 2003 -16 p. 6. Roik O.S., Samsonnikov O.V. Introduction to non-equilibrium thermodynamics: Study. manual. K.: VOC "Kyiv University", 2007, - 54 c.

Lectures

Semester control includes homework and tests. The evaluation is based on a 100-point scale. The maximum / minimum number of points that can be obtained by a student during the semester assessment is 60 points / 36 points. The final assessment is conducted in the form of an exam. The maximum / minimum number of points that can be obtained by a student in the exam is 40 points / 24 points.

Ukrainian