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Fundamentals of quantum chemistry

Program: 
Chemistry
ECTS: 
9
Lecturer: 
Latajka, Zdzisław, prof. dr hab.; Moc, Jerzy, dr hab.
Type: 
Compulsory
Lecture
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Seminar
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Objective: 

Knowledge of foundation of quantum chemistry, ability to make simple solution of Schrödinger equation for simple systems, uderstanding the nature and formation of chemical bonds.

Assessment: 

Lecture: Exam – written (calculations and problems to be soved, possibile oral correction of the note).
Seminar: Permanent evaluation - written works in the form of simple problems/calculations. For students with weak achievements also a final test a the end of semester.

Prerequisites: 

The courses on mathematics, physics and fundamental chemistry should be already credited.

Contents: 

Postulates of quantum mechanics. Solutions of the Schrödinger equation for: the particle in a box, the potential barrier - tunneling effect and the harmonic oscillator. Angular momentum, rigid rotor. One-electron atom - solution of the Schrödinger equation, discussion and properties of orbitals. Methods of the approximate solution of Schrödinger equation: perturbation method for nongenerate states, the variation method (the Ritz method). Electron spin and spin-orbit coupling. Many-electron systems, one-electron approximation, helium atom. The Born-Oppenheimer approximation, the total energy of molecule. The molecular orbital method theory: H2+ molecule, classification of molecular orbitals, homo- and heteronuclear diatomic molecules.

Knowledge

  • Student has the knowledge in scope of fundamentals of quantum chemistry and the electronic structure of atomic and molecular systems.

  • Student is able to describe and analyze fundamental chemical processes by means of quantum chemistry apparatus.

  • Student has deeper knowledge in scope of structure of matter.

Skills

  • Student is ably to analyze chemical processes by means of quantum chemical description of atoms and molecules.

  • Student is ably to learn independently.

  • Student is ably to clear presentation of fundamentals of electronic structure of matter.

Other competences

  • Student understands necessity of life-long learning in order to increase his competences.