prikaz prve stranice dokumenta Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala
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undergraduate thesis
Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala
Varaždin: University of Zagreb, Faculty of Geotechnical Engineering, 2024. urn:nbn:hr:130:176433
Felendeš, Ela
University of Zagreb
Faculty of Geotechnical Engineering

Institutional repository: Repository of Faculty of Geotechnical Engineering

Cite this document

Felendeš, E. (2024). Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala (Undergraduate thesis). Varaždin: University of Zagreb, Faculty of Geotechnical Engineering. Retrieved from https://urn.nsk.hr/urn:nbn:hr:130:176433

Felendeš, Ela. "Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala." Undergraduate thesis, University of Zagreb, Faculty of Geotechnical Engineering, 2024. https://urn.nsk.hr/urn:nbn:hr:130:176433

Felendeš, Ela. "Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala." Undergraduate thesis, University of Zagreb, Faculty of Geotechnical Engineering, 2024. https://urn.nsk.hr/urn:nbn:hr:130:176433

Felendeš, E. (2024). 'Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala', Undergraduate thesis, University of Zagreb, Faculty of Geotechnical Engineering, accessed 30 November 2024, https://urn.nsk.hr/urn:nbn:hr:130:176433

Felendeš E. Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala [Undergraduate thesis]. Varaždin: University of Zagreb, Faculty of Geotechnical Engineering; 2024 [cited 2024 November 30] Available at: https://urn.nsk.hr/urn:nbn:hr:130:176433

E. Felendeš, "Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala", Undergraduate thesis, University of Zagreb, Faculty of Geotechnical Engineering, Varaždin, 2024. Available at: https://urn.nsk.hr/urn:nbn:hr:130:176433

Metadata
TitleIzračun elektronske strukture molekula pomoću teorije gustoće funkcionala
Title (english)Calculation of molecular electronic structure by density functional theory
AuthorEla Felendeš
MentorMarko Petric (mentor)
MentorIvana Grčić (komentor)
Committee memberSanja Kovač (predsjednik povjerenstva)
Committee memberMarko Petric (član povjerenstva)
Committee memberIvana Grčić (član povjerenstva)
Committee memberNikola Sakač (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Geotechnical Engineering
Varaždin
Defense date and country2024-09-12, Croatia
Scientific / art field,
discipline and subdiscipline		TECHNICAL SCIENCES
Interdisciplinary Technical Sciences
Environmental Engineering
Abstract
Ovaj rad daje pregled osnovnih postulata i način primjene teorije funkcionala gustoće (DFT) u određivanju elektronske strukture molekula. Za izračun se koristi CP2K, suvremeni kvantno-mehanički programski paket te je dan prikaz instalacije, korištenje i opisa najbitnijih naredbi u CP2K. Teorijski izračuni su pojašnjeni pomoću teorije molekularnih orbitala. Za osnovni primjer je uzeta molekula amonijaka, za koju su proveden izračun optimizacije molekulske strukture. Zatim je na njoj proveden izračun naboja na atomima dušika i vodika pomoću Mulliken populacijske analize i Hirshfeldovih načina određivanja naboja. To je rađeno za različite bazne setove i funkcionale energije izmjene i korelacije. Nacrtane su molekularne orbitale te je prikazan način njihovog formiranja. Dodatno je izračunati rendgenski emisijski spektar za molekulu SO42+ te je uspoređen s eksperimentalnim rezultatima. Na kraju je uzet malo složeniji primjer molekule dibenzil sulfida te su za nju izračunate koordinate atoma, naboj na njima te rendgenski spektar.
Abstract (english)
This bachelor thesis provides an overview of the fundamental postulates and the application of density functional theory (DFT) in determining the electronic structure of molecules. The calculations were made using CP2K, a modern quantum – a mechanical software package, and its installation, usage, and key commands are presented. A molecular orbital theory is used to explain theoretical calculations. The ammonia molecule was taken as a basic example, for which the molecular structure optimization was calculated. Using Mulliken and Hirshfeld population analysis the partial charge calculation on the nitrogen and hydrogen atoms was performed. This was done for different basis sets and exchange – correlation energy functionals. Molecular orbitals were ploted and their formation process was demonstrated. In addition, the X-ray emission spectrum for the SO42+ molecule was calculated and compared with experimental results. Finally, a slightly more complex example of a dibenzyl sulfide molecule was taken, and the atomic coordinates, charges, and X-ray spectrum were calculated.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:130:176433
Study programmeTitle: Environmental Engineering
Study programme type: university
Study level: undergraduate
Academic / professional title: sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka inženjerstva okoliša (sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka inženjerstva okoliša)
Type of resourceText
File originBorn digital
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Created on2024-10-17 10:44:48