Quantum Chemistry (BBK 3006) - VDU Biochemijos ir biotechnologijų katedra
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Quantum Chemistry (BBK 3006)

Course code

Course group

Volume in ECTS credits

Course hours

BBK 3006

C

4

116

Course type (compulsory or optional)

Compulsory

Course level (study cycle)

Bachelor

Semester the course is delivered

Spring

Study form (face-to-face or distant)

Face-to-face

Course title in Lithuanian

KVANTINĖ CHEMIJA

Course title in English

QUANTUM CHEMISTRY

Short course annotation in Lithuanian

Kursas skirtas supažindinti studentus su atomų ir molekulių savybėmis ir kvantine teorija. Kurse apžvelgiamos šiuolaikinės žinios apie atomus ir atomo teorijos pagrindai, studentai supažindinami su judesio kiekio momento teorija, įvairių simetrijų panaudojimu aprašant atomų ir kitų kvantinių sistemų, sudarytų iš tapatingų fermionų, būsenas. Studentai yra supažindinami su kvantmechanine molekulių spektrų, sužadinimo mechanizmų ir reakcijų traktuote. Baigę šį kursą studentai gebės kvantiniame lygyje pažinti kvantinių sistemų struktūrą ir bus pasiruošę panaudoti sukauptą patyrimą biologiškai aktualių molekulių nagrinėjimui. 

Short course annotation in English

The course is designed to introduce the modern quantum-mechanical methods of atoms and molecules description. The theory of angular momentum, group theory and problems of antisymmetrical wave-functions construction are considered. Introduced are the problems of quantum-mechanical description of molecular spectra, excitation mechanisms and chemical reactions. After the course students will be able to analyze matter structure from the modern quantum mechanical point of view and apply gained experience for biologically important molecules description.

Prerequisites for entering the course

Quantum Mechanics.

 

Course aim

Introduce the modern quantum mechanical methods designed for quantum systems, composed of identical fermions, such as atoms and molecules, description.

Content (topics)

 1. Quantum mechanics of Hydrogen atom.

 2. Electrons and shells in atoms.

 3. Electron spin and atomic characteristics.

 4. Determinants and quantum numbers.

 5. Symmetrical group.

 6. Modern methods of wave- functions antisymmetrization.

 7. Angular momentum.

 8. Operations with angular momenta operators and eigenfunctions.

 9. Rotational symmetry and angular momenta.

 10. Perturbation theory.

 11. Variational method.

 12. Hartree-Fock atoms.

 13. Shell model.

 14. Electronic structure of diatomic molecules.

 15. Molecular spectra.

 16. Atoms and molecules in external fields.

Distribution of workload for students (contact and independent work hours)

Lectures – 45 h., homework – 15 h., independent work – 48 h.

Structure of cumulative score and value of its constituent parts

Homework – 25 %, Mid – term exam – 25 %, Exam – 50%.

Recommended reference materials

No.

 

Publication year

Authors of publication and title

Publishing house

Number of copies in

University library

Self-study rooms

Other libraries 

Basic materials

1.

2009

Ira N.Levine, Quantum Chemistry.

Pearson education

1

 

 

2.

2012

G.P. Kamuntavičius, Introduction to atomic physics.   

Intranet material

 

 

 

Supplementary materials

1.

2006

E.B.Manoukian, Quantum Theory.

Springer

1

 

 

2.

2008

Dmitry Budker, Derek F. Kimball, David P. DeMille, Atomic Physics.

Oxford UP

1

 

 

Course programme designed by

Prof. Dr. Habil. G. Kamuntavičius, Department of Physics, Faculty of Natural Sciences

Additional information