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Quantum-mechanical methods of studyof physical properties of molecules for students

ВК 9

Вибіркова дисципліна для ОП

Second

2021/2022

7 Semester

4

Knowledge of the basic methods; their capabilities and limitations of application; basic physical properties of molecules: electronic, oscillatory structure, energy, charges, etc .; semi-empirical and basic principles of calculating the structure and optical properties of molecules; know modern software packages GAUSSIAN, Avogadro, HyperChem, etc .. Know the basics of the method of density functional and features of its application to the problems of research of physical properties of molecules; list of functionalities used in calculations and criteria for their selection. Be able to: build molecules, perform calculations of their geometric optimization, electronic and vibrational properties, energy characteristics and compare them with relevant experimental data.

Full-time form

Knowledge: the basics of mathematical analysis, mathematical modeling, mechanics, electricity and magnetism, optics, molecular physics, thermodynamics, quantum mechanics. To be able to: apply previous knowledge of the courses of mathematical analysis, differential equations, mathematical modeling, quantum mechanics. To possess the basic skills of: mathematical transformations, construction of algorithms, description of quantum systems.

Within the course "Quantum-mechanical methods of research of physical properties of molecules" the following are studied: quantum-mechanical methods of calculation of geometry, energy, electronic and oscillatory properties of molecules and acquaintance of students with corresponding modern software packages; study of the dependences of the optical spectral properties of molecules depending on their structure for their applications in scientific developments and applied fields.

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Lectures, individual work, practical works

Surveys, oral reports, discussion, essays, reports of practical work, module work, credit

Ukrainian