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Methods of quantum chemistry

ОК5

Обов’язкова дисципліна для ОП

Second

2023/2024

1 Semester

3

As a result of studying the course the student must Know: Fundamentals of the theory - Born-Oppenheimer approximation, Hartree-Fock equation, post-Hartry approximations, Kona-Hohenberg theorem, Kona-Shema equation, density functional theory, local density approximation, approximate methods for solving equations (perturbation theory, self-consistent field method) , nomenclature of basic functions, rules of its choice, bases in modern literature, numerical methods for Hartree-Fock-Rutaan equation Be able: to calculate the electronic state of multielectron atoms and the electronic system of a given, to select from the calculation results the characteristics of single-electron wave functions, to estimate the population of orbitals, to compare with known in modern literature, to calculate optimization of atomic structure of molecules, to calculate atomic oscillations modes of a molecule.

Full-time form

Know: the basic laws of molecular physics, electricity, classical mechanics, quantum mechanics, thermodynamics and statistical physics, mathematical analysis, linear algebra, differential equations, methods of mathematical physics, numerical methods at the level corresponding to the qualification "Bachelor of Physics". Fundamentals of quantum mechanics (hydrogen atom, oscillator, nomenclature of basis functions), methods of approximate solution of its equations (perturbation theory, variation methods). Be able to: analytically find the electronic state (energy levels and wave function) of a hydrogen atom, hydrogen-like ions and an oscillator, perform their numerical estimates and calculations for given systems. Possess: perfect skills of calculation of derivatives, integrals, decomposition of functions on orthogonal basis, solution of problems on eigenvalues and eigenfunctions of differential operators, solution of systems of linear algebraic equations.

The course "Methods of Quantum Chemistry" studies molecules, including organic ones, which can consist of tens and hundreds of atoms, in terms of quantum mechanics, ie as a system of many particles, for which you need to find the state of its electronic subsystem (energy levels, waves function) of tens, hundreds and thousands of electrons, as well as the characteristics of the oscillatory motion of all its atoms (frequency, amplitude, symmetry of modes). To do this, one needs to learn the theoretical foundations of the calculation of these characteristics consider in detail the numerical methods for their calculation and learn to perform these calculations on a computer using one of the existing packages of quantum chemistry. The educational task of the course is to master the theory, master practical methods of calculation and master the software package.

7. HyperChem Release 7 for Windows. - 2002 Hypercube, Inc. 8. Fedorchenko AM Theoretical physics: in 2 vols. 2. Quantum mechanics, thermodynamics and statistical physics. - К .: Vyscha shk., 1993.

The total amount of 90 hours, including: Lectures - 30 hours. Independent work - 60 hours.

Forms of student assessment: - semester assessment: 1. Survey during lectures - 7 points 2. The resulting discussion of theory and methods - 23 points 3. Survey and discussion during practical classes - 7 points 4. The resulting discussion of the results of calculations - 23 points For students who have not reached the minimum level of assessment during the semester, the final semester test is conducted (up to 20 points on a 100-point scale). - final evaluation in the form of a test, maximum score of 40 points. A student is not admitted to the test if he / she scored less than 36 points during the semester. To be admitted to the test, the student must write the tests provided by the program or write the final semester test.

Ukrainian