Kvantnokemijski izračuni reakcije etilenoksida s vodom

undergraduate thesis

• Title (english): Quantum-chemical calculations of the reaction of ethylene oxide with water
• Author: Anđela Orešković
• Mentor: Vladimir Dananić (mentor)
• Committee member: Vladimir Dananić (predsjednik povjerenstva)
• Committee member: Iva Movre Šapić (član povjerenstva)
• Committee member: Veljko Filipan (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2023-09-20, 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: kvantnokemijski izračuni; teorija Hartree – Fock; teorija funkcionala gustoće (DFT); model B3LYP
• Keywords (english): quantum chemical calculations; Hartree – Fock theory; Density functional theory; B3LYP model
• Language: croatian
• URN:NBN: urn:nbn:hr:149:592177
• Study programme: Title: 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 resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2023-11-29 12:07:04