prikaz prve stranice dokumenta Instanton theory for modelling the effect of tunneling in molecular systems
Embargo period 2024-09-29
doctoral thesis
Instanton theory for modelling the effect of tunneling in molecular systems
Zagreb: University of Zagreb, Faculty of Science, 2022. urn:nbn:hr:217:944213
Eraković, Mihael
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Eraković, M. (2022). Instanton theory for modelling the effect of tunneling in molecular systems (Doctoral thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:944213

Eraković, Mihael. "Instanton theory for modelling the effect of tunneling in molecular systems." Doctoral thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:944213

Eraković, Mihael. "Instanton theory for modelling the effect of tunneling in molecular systems." Doctoral thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:944213

Eraković, M. (2022). 'Instanton theory for modelling the effect of tunneling in molecular systems', Doctoral thesis, University of Zagreb, Faculty of Science, accessed 01 June 2024, https://urn.nsk.hr/urn:nbn:hr:217:944213

Eraković M. Instanton theory for modelling the effect of tunneling in molecular systems [Doctoral thesis]. Zagreb: University of Zagreb, Faculty of Science; 2022 [cited 2024 June 01] Available at: https://urn.nsk.hr/urn:nbn:hr:217:944213

M. Eraković, "Instanton theory for modelling the effect of tunneling in molecular systems", Doctoral thesis, University of Zagreb, Faculty of Science, Zagreb, 2022. Available at: https://urn.nsk.hr/urn:nbn:hr:217:944213

Metadata
TitleInstanton theory for modelling the effect of tunneling in molecular systems
Title (croatian)Teorija instantona za modeliranje učinka tuneliranja u molekularnim sustavima
AuthorMihael Eraković
MentorMarko-Tomislav Cvitaš (mentor)
Committee memberTomica Hrenar (predsjednik povjerenstva)
Committee memberStuart C. Althorpe https://orcid.org/0000-0003-1288-8070 (član povjerenstva)
Committee memberIvan Ljubić (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2022-09-29, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Universal decimal classification
(UDC)		54 - Chemistry. Crystallography. Mineralogy
Abstract
Tunneling is a quantum mechanical effect in which wavepacket passes through regions which are classically inaccessible, due to the insufficient energy of the system. Tunneling causes splitting of the vibrational levels in systems which possess several symmetry-related minima. Modelling of tunneling effect using quantum mechanical methods is extremely challenging due to its sensitivity on the potential’s and wavefunction’s shapes. Instanton theory is a semiclassical method known to provide a good description of tunneling in the ground vibrational state. The goal of this thesis is to develop and improve instanton theory so that it can be applied to vibrationally excited states, systems with asymmetric potential energy wells and used with ab initio potentials. Additionally, the goal is to apply the developed theory to compute tunneling splittings in malonaldehyde and small water clusters, as well as on the molecules in which a part of identical atoms is substituted with different isotopes.
Abstract (croatian)
Tuneliranje je kvantnomehanički efekt prolaska valnog paketa kroz regije u prostoru u kojima prema klasičnoj mehanici takav prolazak ne bi bio moguć zbog nedovoljne energije sustava. Tuneliranje uzrokuje pojavu cijepanja vibracijskih nivoa u sustavima koji sadrže nekoliko simetrijski povezanih minimuma. Modeliranje tuneliranja kvantnomehaničkim metodama iznimno je teško zbog velike osjetljivosti na potencijal i oblik valne funkcije. Teorija instantona je poluklasična metoda koja pruža dobar opis tuneliranjem uzrokovanog cijepanja vibracijskih stanja za osnovno vibracijsko i rotacijsko stanje molekula. Cilj ove disertacije je razviti i poboljšati teoriju instantona kako bi bila primjenjiva na pobuđena vibracijska i rotacijska stanja, sustave s asimetričnim potencijalnim jamama te ab initio potencijale. Dodatno, cilj je primijeniti razvijenu metodu kako bi se opisalo tuneliranjem uzrokovano cijepanje u molekuli malonaldehida, malih grozdovima vode te djelomično izotopno supstituiranim sustavima.
Keywords
Keywords (english)
Languageenglish
URN:NBNurn:nbn:hr:217:944213
Promotion2022
Study programmeTitle: Doctoral study in chemistry
Study programme type: university
Study level: postgraduate
Academic / professional title: doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija (doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija)
Type of resourceText
ExtentXXXVI, 134 str. ; 30 cm
File originBorn digital
Access conditionsEmbargoed access
Embargo expiration date: 2024-09-29
Terms of useLicence In copyright icon
Created on2022-11-02 13:33:20