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undergraduate thesis
Kvantnokemijski izračuni reakcije etilenoksida s vodom
Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology, 2023. urn:nbn:hr:149:592177
Orešković, Anđela
University of Zagreb
Faculty of Chemical Engineering and Technology

Institutional repository: Repository of Faculty of Chemical Engineering and Technology University of Zagreb

Cite this document

Orešković, A. (2023). Kvantnokemijski izračuni reakcije etilenoksida s vodom (Undergraduate thesis). Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology. Retrieved from https://urn.nsk.hr/urn:nbn:hr:149:592177

Orešković, Anđela. "Kvantnokemijski izračuni reakcije etilenoksida s vodom." Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2023. https://urn.nsk.hr/urn:nbn:hr:149:592177

Orešković, Anđela. "Kvantnokemijski izračuni reakcije etilenoksida s vodom." Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2023. https://urn.nsk.hr/urn:nbn:hr:149:592177

Orešković, A. (2023). 'Kvantnokemijski izračuni reakcije etilenoksida s vodom', Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, accessed 27 December 2024, https://urn.nsk.hr/urn:nbn:hr:149:592177

Orešković A. Kvantnokemijski izračuni reakcije etilenoksida s vodom [Undergraduate thesis]. Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology; 2023 [cited 2024 December 27] Available at: https://urn.nsk.hr/urn:nbn:hr:149:592177

A. Orešković, "Kvantnokemijski izračuni reakcije etilenoksida s vodom", Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, Zagreb, 2023. Available at: https://urn.nsk.hr/urn:nbn:hr:149:592177

Metadata
TitleKvantnokemijski izračuni reakcije etilenoksida s vodom
Title (english)Quantum-chemical calculations of the reaction of ethylene oxide with water
AuthorAnđela Orešković
MentorVladimir Dananić (mentor)
Committee memberVladimir Dananić (predsjednik povjerenstva)
Committee memberIva Movre Šapić (član povjerenstva)
Committee memberVeljko Filipan (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Chemical Engineering and Technology
Zagreb
Defense date and country2023-09-20, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Svrha ovog rada je primijeniti kvantnokemijske izračune međudjelovanja molekula etilen – oksida i vode. U prvom dijelu rada prikazana su svojstva etilen – oksida i vode, kao i teorije poput Hartree – Fock i teorije funkcionala gustoće (DFT) koje ujedno predstavljaju najvažnije metode kvantnokemijskih izračuna. U drugom dijelu proveden je izračun pomoću programskog paketa 'GAUSSIAN 09'. Korištena je metoda funkcionala gustoće (DFT) i model B3LYP. Također, kvantnokemijskim izračunima određene su energije i duljine veza koje su uspoređene s literaturnim podacima.
Abstract (english)
The aim of this paper is to utilize the quantum chemical calculations of molecular interactions between molecules of ethylene oxide and water. In the first part, the properties of ethylene oxide and water are shown as well as theories like Hartree – Fock and Density functional theory which are also the most important methodes of quantum chemical calculations. In the second part, the calculation is made by software package 'GAUSSIAN 09'. Density functional theory is used and B3LYP model. Additionaly the energies and bond lengths are determined by quantum chemical calculations and those are than compared with literture data.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:149:592177
Study programmeTitle: Chemical Engineering - Undergraduate study
Study programme type: university
Study level: undergraduate
Academic / professional title: sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka kemijskog inženjerstva (sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka kemijskog inženjerstva)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2023-11-29 12:07:04