Izračun elektronske strukture molekula pomoću teorije gustoće funkcionala

undergraduate thesis

• Title (english): Calculation of molecular electronic structure by density functional theory
• Author: Ela Felendeš
• Mentor: Marko Petric (mentor)
• Mentor: Ivana Grčić (komentor)
• Committee member: Sanja Kovač (predsjednik povjerenstva)
• Committee member: Marko Petric (član povjerenstva)
• Committee member: Ivana Grčić (član povjerenstva)
• Committee member: Nikola Sakač (član povjerenstva)
• Granter: University of Zagreb; Faculty of Geotechnical Engineering; Varaždin
• Defense date and country: 2024-09-12, 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: teorija funkcionala gustoće; teorija molekularnih orbitala; elektronska struktura
• Keywords (english): density functional theory; molecular orbital theory; electronic structure
• Language: croatian
• URN:NBN: urn:nbn:hr:130:176433
• Study programme: Title: 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 resource: Text
• File origin: Born digital
• Access conditions: Access restricted to authenticated users
• Created on: 2024-10-17 10:44:48